5315865
  -OEChem-04282423482D

 41 43  0     1  0  0  0  0  0999 V2000
    4.6304   -1.6040    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8602    0.4548    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1503   -1.6040    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3904    1.4306    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1388    1.4652    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    1.9514    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7243   -1.0902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7243   -0.0485    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.6304    0.4653    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5243   -0.0694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5243   -1.0694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7243   -1.0940    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2277   -1.9581    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3904    0.4306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3904   -1.5694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2564   -0.0694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2564   -1.0694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1503    0.4653    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8641    1.4548    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0564   -1.0902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0564   -0.0485    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    1.9581    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9205   -1.5935    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7279    0.5714    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0350    0.9351    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2368    0.9443    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7220   -0.4740    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1043   -1.0964    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7267   -1.7140    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6895   -1.6502    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9197   -2.4962    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7658   -2.2660    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3904   -2.1894    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8534    1.7406    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5921    0.2635    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3121    2.4939    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4643    2.2702    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6879    1.4224    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6084   -2.1292    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4562   -1.9056    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2326   -1.0578    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1 11  1  0  0  0  0
  8  2  1  1  0  0  0
  2 19  1  0  0  0  0
  3 17  1  0  0  0  0
  3 20  1  0  0  0  0
  4 14  1  0  0  0  0
  4 34  1  0  0  0  0
  5 18  2  0  0  0  0
  6 19  2  0  0  0  0
  7  8  1  0  0  0  0
  7 12  1  0  0  0  0
  7 13  1  0  0  0  0
  8  9  1  0  0  0  0
  8 24  1  0  0  0  0
  9 10  1  0  0  0  0
  9 25  1  0  0  0  0
  9 26  1  0  0  0  0
 10 11  2  0  0  0  0
 10 14  1  0  0  0  0
 11 15  1  0  0  0  0
 12 27  1  0  0  0  0
 12 28  1  0  0  0  0
 12 29  1  0  0  0  0
 13 30  1  0  0  0  0
 13 31  1  0  0  0  0
 13 32  1  0  0  0  0
 14 16  2  0  0  0  0
 15 17  2  0  0  0  0
 15 33  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
 18 21  1  0  0  0  0
 19 22  1  0  0  0  0
 20 21  2  0  0  0  0
 20 23  1  0  0  0  0
 21 35  1  0  0  0  0
 22 36  1  0  0  0  0
 22 37  1  0  0  0  0
 22 38  1  0  0  0  0
 23 39  1  0  0  0  0
 23 40  1  0  0  0  0
 23 41  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
5315865

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
551

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
2

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB4OAAAAAAAAAAAAAAAAAAAAAAAAAA0QIAAAAAAAACRAAAAGgAACAAADFSgmAIyDoAABgCIAqDSCAACCAAkIAAAiAEGCMgNJzaGNRqCeWCl4BUKuQfI7PzOIAACCAAIAABAAAQQABAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
[(3S)-5-hydroxy-2,2,8-trimethyl-6-oxo-3,4-dihydropyrano[3,2-g]chromen-3-yl] acetate

> <PUBCHEM_IUPAC_CAS_NAME>
acetic acid [(3S)-5-hydroxy-2,2,8-trimethyl-6-oxo-3,4-dihydropyrano[3,2-g][1]benzopyran-3-yl] ester

> <PUBCHEM_IUPAC_NAME_MARKUP>
[(3<I>S</I>)-5-hydroxy-2,2,8-trimethyl-6-oxo-3,4-dihydropyrano[3,2-g]chromen-3-yl] acetate

> <PUBCHEM_IUPAC_NAME>
[(3S)-5-hydroxy-2,2,8-trimethyl-6-oxo-3,4-dihydropyrano[3,2-g]chromen-3-yl] acetate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
[(3S)-2,2,8-trimethyl-5-oxidanyl-6-oxidanylidene-3,4-dihydropyrano[3,2-g]chromen-3-yl] ethanoate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
acetic acid [(3S)-5-hydroxy-6-keto-2,2,8-trimethyl-3,4-dihydropyrano[3,2-g]chromen-3-yl] ester

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C17H18O6/c1-8-5-11(19)15-13(21-8)7-12-10(16(15)20)6-14(22-9(2)18)17(3,4)23-12/h5,7,14,20H,6H2,1-4H3/t14-/m0/s1

> <PUBCHEM_IUPAC_INCHIKEY>
ZHMBJOBSCRAOAO-AWEZNQCLSA-N

> <PUBCHEM_XLOGP3_AA>
2.7

> <PUBCHEM_EXACT_MASS>
318.11033829

> <PUBCHEM_MOLECULAR_FORMULA>
C17H18O6

> <PUBCHEM_MOLECULAR_WEIGHT>
318.32

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1=CC(=O)C2=C(C3=C(C=C2O1)OC(C(C3)OC(=O)C)(C)C)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC1=CC(=O)C2=C(C3=C(C=C2O1)OC([C@H](C3)OC(=O)C)(C)C)O

> <PUBCHEM_CACTVS_TPSA>
82.1

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
318.11033829

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
23

> <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  11  8
10  14  8
11  15  8
14  16  8
15  17  8
16  17  8
16  18  8
18  21  8
8  2  5
20  21  8
3  17  8
3  20  8

$$$$
