4364540
  -OEChem-04292400292D

 39 41  0     1  0  0  0  0  0999 V2000
    5.1482    2.1688    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7812   -1.0396    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6840   -2.5270    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8881    2.5270    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0984   -0.8500    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    5.2219    0.5588    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.1974   -0.4161    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.9994   -0.4161    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.5984    1.3406    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    2.9749    0.5588    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.5984    1.3406    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1517    0.9105    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.9624   -1.8347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9994   -1.2839    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5124   -1.1364    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1062    1.9036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.7813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9842   -2.0114    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9872    0.3611    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6893    0.1515    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5996   -0.2520    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5846   -0.2113    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3053    1.8870    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7702    1.1440    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7364    1.9451    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0398    1.6096    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6905    1.2172    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7304   -1.8425    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5580   -1.5529    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2684   -0.7253    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8978   -1.0542    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1380    1.3858    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3955    0.9193    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8620    0.1769    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7152   -2.5700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6466   -0.1570    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5052    0.0204    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3279    0.8791    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3584   -0.8131    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  1 16  1  0  0  0  0
  2  8  1  0  0  0  0
  2 39  1  0  0  0  0
  3 13  2  0  0  0  0
  4 16  2  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  5 13  1  0  0  0  0
  5 14  1  0  0  0  0
  6  8  1  0  0  0  0
  6  9  1  0  0  0  0
  6 12  1  0  0  0  0
  6 20  1  0  0  0  0
  7 10  1  0  0  0  0
  7 15  1  0  0  0  0
  7 21  1  0  0  0  0
  8 22  1  0  0  0  0
  9 11  1  0  0  0  0
  9 23  1  0  0  0  0
 10 11  1  0  0  0  0
 10 17  1  0  0  0  0
 10 24  1  0  0  0  0
 11 25  1  0  0  0  0
 11 26  1  0  0  0  0
 12 16  1  0  0  0  0
 12 19  1  0  0  0  0
 12 27  1  0  0  0  0
 13 18  1  0  0  0  0
 14 28  1  0  0  0  0
 14 29  1  0  0  0  0
 14 30  1  0  0  0  0
 15 18  2  0  0  0  0
 15 31  1  0  0  0  0
 17 32  1  0  0  0  0
 17 33  1  0  0  0  0
 17 34  1  0  0  0  0
 18 35  1  0  0  0  0
 19 36  1  0  0  0  0
 19 37  1  0  0  0  0
 19 38  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
4364540

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
469

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
0

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceBwOAAAAAAAAAAAAAAAAAAAASIAAAAAAAAABgAAAACQAAAAGgAACAAADxSggAICCAAABgCIAKDSCAAAAAAgAAAICAEAAEgAEBYAAQACQAAFoAAIAYPKzPDPgAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
9-hydroxy-1,5,8a-trimethyl-3a,4,5,5a,9,9a-hexahydro-1H-azuleno[6,7-b]furan-2,8-dione

> <PUBCHEM_IUPAC_CAS_NAME>
9-hydroxy-1,5,8a-trimethyl-3a,4,5,5a,9,9a-hexahydro-1H-azuleno[6,7-b]furan-2,8-dione

> <PUBCHEM_IUPAC_NAME_MARKUP>
9-hydroxy-1,5,8<I>a</I>-trimethyl-3<I>a</I>,4,5,5<I>a</I>,9,9<I>a</I>-hexahydro-1<I>H</I>-azuleno[6,7-b]furan-2,8-dione

> <PUBCHEM_IUPAC_NAME>
9-hydroxy-1,5,8a-trimethyl-3a,4,5,5a,9,9a-hexahydro-1H-azuleno[6,7-b]furan-2,8-dione

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
1,5,8a-trimethyl-9-oxidanyl-3a,4,5,5a,9,9a-hexahydro-1H-azuleno[6,7-b]furan-2,8-dione

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
9-hydroxy-1,5,8a-trimethyl-3a,4,5,5a,9,9a-hexahydro-1H-azuleno[6,7-b]furan-2,8-quinone

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C15H20O4/c1-7-6-10-12(8(2)14(18)19-10)13(17)15(3)9(7)4-5-11(15)16/h4-5,7-10,12-13,17H,6H2,1-3H3

> <PUBCHEM_IUPAC_INCHIKEY>
ICKWITMQEROMDG-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3>
0.5

> <PUBCHEM_EXACT_MASS>
264.13615911

> <PUBCHEM_MOLECULAR_FORMULA>
C15H20O4

> <PUBCHEM_MOLECULAR_WEIGHT>
264.32

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1CC2C(C(C(=O)O2)C)C(C3(C1C=CC3=O)C)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC1CC2C(C(C(=O)O2)C)C(C3(C1C=CC3=O)C)O

> <PUBCHEM_CACTVS_TPSA>
63.6

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
264.13615911

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
19

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
7

> <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  17  3
12  19  3
8  2  3
5  14  3
6  12  3
7  15  3
9  11  3

$$$$
