6473848
  -OEChem-10112121012D

 55 58  0     1  0  0  0  0  0999 V2000
    3.7702    1.5784    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3062    1.5506    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7817   -1.4909    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5301   -1.4563    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9942    1.5437    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2622    0.5437    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8641    0.0229    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8641    1.0646    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.6641    1.0437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6641    0.0437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5301    1.5437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7702   -0.4909    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3142    2.5922    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3961    1.0437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3961    0.0437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5301   -0.4563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.4804    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5141    2.5852    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    1.5679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4121    3.1130    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8175    3.4563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3142    2.5883    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2622   -0.4563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2622   -1.4563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1282    0.0437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1282   -1.9563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3961   -1.9563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1282    1.0437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1282   -2.9563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3961   -2.9563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2622   -3.4563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3266    0.3319    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8677    1.6845    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6879    0.0553    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4643   -0.7925    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3121   -1.0162    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9736    2.8890    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3121    2.1036    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4643    1.8800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6879    1.0321    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4097    3.7330    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3532    3.1442    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1296    3.9920    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2818    3.7683    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3118    1.9683    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9342    2.5859    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3166    3.2083    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9932   -1.7663    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6651   -0.2663    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6651   -1.6463    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8592   -1.6463    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6651   -3.2663    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8592   -3.2663    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2622   -4.0763    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5312    1.2337    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  1  9  1  0  0  0  0
  2 13  1  0  0  0  0
  2 14  1  0  0  0  0
  3 12  2  0  0  0  0
  4 16  1  0  0  0  0
  4 48  1  0  0  0  0
  5 28  1  0  0  0  0
  5 55  1  0  0  0  0
  6 28  2  0  0  0  0
  7  8  1  0  0  0  0
  7 12  1  0  0  0  0
  7 17  1  1  0  0  0
  7 32  1  0  0  0  0
  8 19  1  1  0  0  0
  8 33  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  2  0  0  0  0
 10 12  1  0  0  0  0
 10 16  2  0  0  0  0
 11 14  1  0  0  0  0
 11 18  1  0  0  0  0
 13 20  1  0  0  0  0
 13 21  1  0  0  0  0
 13 22  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 15 23  1  0  0  0  0
 17 34  1  0  0  0  0
 17 35  1  0  0  0  0
 17 36  1  0  0  0  0
 18 20  2  0  0  0  0
 18 37  1  0  0  0  0
 19 38  1  0  0  0  0
 19 39  1  0  0  0  0
 19 40  1  0  0  0  0
 20 41  1  0  0  0  0
 21 42  1  0  0  0  0
 21 43  1  0  0  0  0
 21 44  1  0  0  0  0
 22 45  1  0  0  0  0
 22 46  1  0  0  0  0
 22 47  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  2  0  0  0  0
 24 26  2  0  0  0  0
 24 27  1  0  0  0  0
 25 28  1  0  0  0  0
 25 49  1  0  0  0  0
 26 29  1  0  0  0  0
 26 50  1  0  0  0  0
 27 30  2  0  0  0  0
 27 51  1  0  0  0  0
 29 31  2  0  0  0  0
 29 52  1  0  0  0  0
 30 31  1  0  0  0  0
 30 53  1  0  0  0  0
 31 54  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
6473848

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
777

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB4OAAAAAAAAAAAAAAAAAAAAAAAAAA0YIEAAAAAAACRQAAAGgAACAAADVSgmAIyDoAABgCIAqDSCAACCAAkIAAIiAEECMgMJzaGNRqCeWCl4BUIuQeI7OzOIAACCAAIAABAAAQQABAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(Z)-3-[(2R,3S)-5-hydroxy-2,3,8,8-tetramethyl-4-oxo-2,3-dihydropyrano[2,3-h]chromen-6-yl]-3-phenyl-prop-2-enoic acid

> <PUBCHEM_IUPAC_CAS_NAME>
(Z)-3-[(2R,3S)-5-hydroxy-2,3,8,8-tetramethyl-4-oxo-2,3-dihydropyrano[2,3-h][1]benzopyran-6-yl]-3-phenyl-2-propenoic acid

> <PUBCHEM_IUPAC_NAME_MARKUP>
(<I>Z</I>)-3-[(2<I>R</I>,3<I>S</I>)-5-hydroxy-2,3,8,8-tetramethyl-4-oxo-2,3-dihydropyrano[2,3-h]chromen-6-yl]-3-phenylprop-2-enoic acid

> <PUBCHEM_IUPAC_NAME>
(Z)-3-[(2R,3S)-5-hydroxy-2,3,8,8-tetramethyl-4-oxo-2,3-dihydropyrano[2,3-h]chromen-6-yl]-3-phenylprop-2-enoic acid

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(Z)-3-phenyl-3-[(2R,3S)-2,3,8,8-tetramethyl-5-oxidanyl-4-oxidanylidene-2,3-dihydropyrano[2,3-h]chromen-6-yl]prop-2-enoic acid

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(Z)-3-[(2R,3S)-5-hydroxy-4-keto-2,3,8,8-tetramethyl-2,3-dihydropyrano[2,3-h]chromen-6-yl]-3-phenyl-acrylic acid

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C25H24O6/c1-13-14(2)30-23-16-10-11-25(3,4)31-24(16)19(22(29)20(23)21(13)28)17(12-18(26)27)15-8-6-5-7-9-15/h5-14,29H,1-4H3,(H,26,27)/b17-12-/t13-,14+/m0/s1

> <PUBCHEM_IUPAC_INCHIKEY>
SSJOJPHKKKSPGS-ALRNZDJHSA-N

> <PUBCHEM_XLOGP3_AA>
5.3

> <PUBCHEM_EXACT_MASS>
420.15728848

> <PUBCHEM_MOLECULAR_FORMULA>
C25H24O6

> <PUBCHEM_MOLECULAR_WEIGHT>
420.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1C(OC2=C3C=CC(OC3=C(C(=C2C1=O)O)C(=CC(=O)O)C4=CC=CC=C4)(C)C)C

> <PUBCHEM_OPENEYE_ISO_SMILES>
C[C@H]1[C@H](OC2=C3C=CC(OC3=C(C(=C2C1=O)O)/C(=C\C(=O)O)/C4=CC=CC=C4)(C)C)C

> <PUBCHEM_CACTVS_TPSA>
93.1

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
420.15728848

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
31

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
2

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
1

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
-1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
10  16  8
11  14  8
14  15  8
15  16  8
24  26  8
24  27  8
26  29  8
27  30  8
29  31  8
30  31  8
7  17  5
8  19  5
9  10  8
9  11  8

$$$$
