154831463
  -OEChem-04292400152D

 43 46  0     1  0  0  0  0  0999 V2000
    7.4260   -0.9226    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9061   -0.9226    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6660    2.1121    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4144    2.1467    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.7884   -2.4221    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3321   -0.4087    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.0000   -0.4087    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3321    0.6329    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5320    0.6121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5320   -0.3879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8000    0.6121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8000   -0.3879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4260    1.1467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6660    1.1121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6660   -0.8879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000    0.6329    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1962   -0.9121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9061    1.1467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.4126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5033   -1.2767    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0641   -0.4154    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1923   -1.9121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9282   -0.9188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0564   -2.4154    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9243   -1.9187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3285   -1.0287    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9429    0.5268    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5411    1.2166    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6660   -1.5079    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4643    0.9450    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9132    1.7667    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9976    0.2074    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3800   -0.4150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0024   -1.0326    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9652   -0.9688    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1954   -1.8148    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0415   -1.5846    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0665    0.2046    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6542   -2.2200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1291    2.4221    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.4663   -0.6108    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0540   -3.0354    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.3266   -2.1142    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1 10  1  0  0  0  0
  2  7  1  0  0  0  0
  2 12  1  0  0  0  0
  3 14  1  0  0  0  0
  3 40  1  0  0  0  0
  4 13  2  0  0  0  0
  5 25  1  0  0  0  0
  5 43  1  0  0  0  0
  6  8  1  0  0  0  0
  6 17  1  6  0  0  0
  6 26  1  0  0  0  0
  7 16  1  0  0  0  0
  7 19  1  0  0  0  0
  7 20  1  0  0  0  0
  8 13  1  0  0  0  0
  8 27  1  0  0  0  0
  8 28  1  0  0  0  0
  9 10  2  0  0  0  0
  9 13  1  0  0  0  0
  9 14  1  0  0  0  0
 10 15  1  0  0  0  0
 11 12  1  0  0  0  0
 11 14  2  0  0  0  0
 11 18  1  0  0  0  0
 12 15  2  0  0  0  0
 15 29  1  0  0  0  0
 16 18  2  0  0  0  0
 16 30  1  0  0  0  0
 17 21  2  0  0  0  0
 17 22  1  0  0  0  0
 18 31  1  0  0  0  0
 19 32  1  0  0  0  0
 19 33  1  0  0  0  0
 19 34  1  0  0  0  0
 20 35  1  0  0  0  0
 20 36  1  0  0  0  0
 20 37  1  0  0  0  0
 21 23  1  0  0  0  0
 21 38  1  0  0  0  0
 22 24  2  0  0  0  0
 22 39  1  0  0  0  0
 23 25  2  0  0  0  0
 23 41  1  0  0  0  0
 24 25  1  0  0  0  0
 24 42  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
154831463

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
548

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
1

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB4OAAAAAAAAAAAAAAAAAAAAAAAAAA0YIEAAAAAAACRQAAAGgAACAAADFSgmAIyBoAABgCIAqBSAAACCAAkIAAIiAEGCMgMJzaGNRqCeWCl4BUIuQeI7OzOIAACCAAIAABAAAQQABAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(8R)-5-hydroxy-8-(4-hydroxyphenyl)-2,2-dimethyl-7,8-dihydropyrano[3,2-g]chromen-6-one

> <PUBCHEM_IUPAC_CAS_NAME>
(8R)-5-hydroxy-8-(4-hydroxyphenyl)-2,2-dimethyl-7,8-dihydropyrano[3,2-g][1]benzopyran-6-one

> <PUBCHEM_IUPAC_NAME_MARKUP>
(8<I>R</I>)-5-hydroxy-8-(4-hydroxyphenyl)-2,2-dimethyl-7,8-dihydropyrano[3,2-g]chromen-6-one

> <PUBCHEM_IUPAC_NAME>
(8R)-5-hydroxy-8-(4-hydroxyphenyl)-2,2-dimethyl-7,8-dihydropyrano[3,2-g]chromen-6-one

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(8R)-8-(4-hydroxyphenyl)-2,2-dimethyl-5-oxidanyl-7,8-dihydropyrano[3,2-g]chromen-6-one

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(8R)-5-hydroxy-8-(4-hydroxyphenyl)-2,2-dimethyl-7,8-dihydropyrano[3,2-g]chromen-6-one

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C20H18O5/c1-20(2)8-7-13-16(25-20)10-17-18(19(13)23)14(22)9-15(24-17)11-3-5-12(21)6-4-11/h3-8,10,15,21,23H,9H2,1-2H3/t15-/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
JSAQPDCTCSLTHA-OAHLLOKOSA-N

> <PUBCHEM_XLOGP3_AA>
3.7

> <PUBCHEM_EXACT_MASS>
338.11542367

> <PUBCHEM_MOLECULAR_FORMULA>
C20H18O5

> <PUBCHEM_MOLECULAR_WEIGHT>
338.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1(C=CC2=C(C3=C(C=C2O1)OC(CC3=O)C4=CC=C(C=C4)O)O)C

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC1(C=CC2=C(C3=C(C=C2O1)O[C@H](CC3=O)C4=CC=C(C=C4)O)O)C

> <PUBCHEM_CACTVS_TPSA>
76

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
338.11542367

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
25

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
1

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <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  15  8
11  12  8
11  14  8
12  15  8
17  21  8
17  22  8
21  23  8
22  24  8
23  25  8
24  25  8
6  17  6
9  10  8
9  14  8

$$$$
