442279
  -OEChem-04242409022D

 38 40  0     1  0  0  0  0  0999 V2000
    3.7230   -0.0657    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4378   -1.9609    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.3665    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4786    0.0081    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.6146   -0.9767    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.5777    0.4420    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.3796    0.4420    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3551    1.4169    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.5929   -1.1533    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0647   -0.2783    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9786    2.1987    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6021    1.4169    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9786    2.1987    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6239   -1.1126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3648    1.5034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9749    0.5890    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5770    1.6394    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8504    2.3610    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7916   -0.4924    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6147   -0.4072    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0200    2.1980    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4192   -1.7485    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1665   -1.3886    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5765   -0.6283    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4666    0.1938    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1166    2.8032    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4200    2.4677    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5372    2.4677    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8407    2.8032    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5396   -0.4984    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0097   -1.1969    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7082   -1.7269    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9114   -2.3610    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7150    1.0349    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1815    1.7774    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4391    2.2438    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1514    2.9030    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2305    2.3506    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1 16  1  0  0  0  0
  5  2  1  1  0  0  0
  2 33  1  0  0  0  0
  3 16  2  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4  7  1  0  0  0  0
  4 19  1  1  0  0  0
  5  9  1  0  0  0  0
  5 14  1  0  0  0  0
  6  8  1  0  0  0  0
  6 20  1  6  0  0  0
  7 10  1  0  0  0  0
  7 12  2  0  0  0  0
  8 11  1  0  0  0  0
  8 15  1  0  0  0  0
  8 21  1  1  0  0  0
  9 10  1  0  0  0  0
  9 22  1  0  0  0  0
  9 23  1  0  0  0  0
 10 24  1  0  0  0  0
 10 25  1  0  0  0  0
 11 13  1  0  0  0  0
 11 26  1  0  0  0  0
 11 27  1  0  0  0  0
 12 13  1  0  0  0  0
 12 17  1  0  0  0  0
 13 28  1  0  0  0  0
 13 29  1  0  0  0  0
 14 30  1  0  0  0  0
 14 31  1  0  0  0  0
 14 32  1  0  0  0  0
 15 16  1  0  0  0  0
 15 18  2  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 37  1  0  0  0  0
 18 38  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
442279

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
462

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
0

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceBwMAAAAAAAAAAAAAAAAAAAAaIAAAAAAAAABAAAAACAAAAAGgAACAAADVSggAICCAAABgCIAgDSCAAAAAAgAAAACAEAAEgABBIAIQACQAAFwAAIIIOKyPCOgAAAAAAAAAAAAAAAAAAAAAAADAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(3aS,9R,9aS,9bS)-9-hydroxy-6,9-dimethyl-3-methylene-4,5,7,8,9a,9b-hexahydro-3aH-azuleno[4,5-b]furan-2-one

> <PUBCHEM_IUPAC_CAS_NAME>
(3aS,9R,9aS,9bS)-9-hydroxy-6,9-dimethyl-3-methylene-4,5,7,8,9a,9b-hexahydro-3aH-azuleno[4,5-b]furan-2-one

> <PUBCHEM_IUPAC_NAME_MARKUP>
(3<I>a</I><I>S</I>,9<I>R</I>,9<I>a</I><I>S</I>,9<I>b</I><I>S</I>)-9-hydroxy-6,9-dimethyl-3-methylidene-4,5,7,8,9<I>a</I>,9<I>b</I>-hexahydro-3<I>a</I><I>H</I>-azuleno[4,5-b]furan-2-one

> <PUBCHEM_IUPAC_NAME>
(3aS,9R,9aS,9bS)-9-hydroxy-6,9-dimethyl-3-methylidene-4,5,7,8,9a,9b-hexahydro-3aH-azuleno[4,5-b]furan-2-one

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(3aS,9R,9aS,9bS)-6,9-dimethyl-3-methylidene-9-oxidanyl-4,5,7,8,9a,9b-hexahydro-3aH-azuleno[4,5-b]furan-2-one

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(3aS,9R,9aS,9bS)-9-hydroxy-6,9-dimethyl-3-methylene-4,5,7,8,9a,9b-hexahydro-3aH-azuleno[4,5-b]furan-2-one

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C15H20O3/c1-8-4-5-11-9(2)14(16)18-13(11)12-10(8)6-7-15(12,3)17/h11-13,17H,2,4-7H2,1,3H3/t11-,12-,13-,15+/m0/s1

> <PUBCHEM_IUPAC_INCHIKEY>
RDJAFOWISVMOJY-PWNZVWSESA-N

> <PUBCHEM_XLOGP3_AA>
1.3

> <PUBCHEM_EXACT_MASS>
248.14124450

> <PUBCHEM_MOLECULAR_FORMULA>
C15H20O3

> <PUBCHEM_MOLECULAR_WEIGHT>
248.32

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1=C2CCC(C2C3C(CC1)C(=C)C(=O)O3)(C)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC1=C2CC[C@@]([C@@H]2[C@@H]3[C@@H](CC1)C(=C)C(=O)O3)(C)O

> <PUBCHEM_CACTVS_TPSA>
46.5

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
248.14124450

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
18

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
4

> <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>
5  2  5
4  19  5
6  20  6
8  21  5

$$$$
