16745523
  -OEChem-04232415372D

 34 36  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
    4.9994   -1.2839    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  2  0  0  0  0  0  0  0  0  0
    3.1974   -0.4161    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.9749    0.5588    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.2219    0.5588    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.9994   -0.4161    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5984    1.3406    0.0000 C   0  0  1  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
    3.9624   -1.8347    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
    6.1517    0.9105    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
    6.1062    1.9036    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
    2.3778   -0.1911    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
    5.8627    0.0004    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1374   -1.0206    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6194   -0.4161    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1966    2.0897    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
    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
    5.5117   -0.9346    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9512   -0.2579    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5412    0.6394    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  1 17  1  0  0  0  0
  5  2  1  6  0  0  0
  2 32  1  0  0  0  0
  3 12  2  0  0  0  0
  4 17  2  0  0  0  0
  5  6  1  0  0  0  0
  5  9  1  0  0  0  0
  5 12  1  0  0  0  0
  6  7  1  0  0  0  0
  6 13  1  0  0  0  0
  6 19  1  1  0  0  0
  7 11  1  0  0  0  0
  7 15  1  6  0  0  0
  7 20  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 14  1  0  0  0  0
  8 21  1  1  0  0  0
  9 22  1  0  0  0  0
  9 23  1  0  0  0  0
 10 11  1  0  0  0  0
 10 24  1  6  0  0  0
 11 25  1  0  0  0  0
 11 26  1  0  0  0  0
 12 16  1  0  0  0  0
 13 16  2  0  0  0  0
 13 27  1  0  0  0  0
 14 17  1  0  0  0  0
 14 18  2  0  0  0  0
 15 28  1  0  0  0  0
 15 29  1  0  0  0  0
 15 30  1  0  0  0  0
 16 31  1  0  0  0  0
 18 33  1  0  0  0  0
 18 34  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
16745523

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
478

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
0

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceBwOAAAAAAAAAAAAAAAAAAAASIAAAAAAAAABgAAAACQAAAAGgAACAAADVSggAICCAAABgCIAqDSCAIAAAAgAAAICAFAAEgABBIAIQACQAAEwAAIIYPK7PzOgAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(3aR,5R,5aS,8aS,9aS)-8a-hydroxy-5-methyl-1-methylene-3a,4,5,5a,9,9a-hexahydroazuleno[6,7-b]furan-2,8-dione

> <PUBCHEM_IUPAC_CAS_NAME>
(3aR,5R,5aS,8aS,9aS)-8a-hydroxy-5-methyl-1-methylene-3a,4,5,5a,9,9a-hexahydroazuleno[6,7-b]furan-2,8-dione

> <PUBCHEM_IUPAC_NAME_MARKUP>
(3<I>a</I><I>R</I>,5<I>R</I>,5<I>a</I><I>S</I>,8<I>a</I><I>S</I>,9<I>a</I><I>S</I>)-8<I>a</I>-hydroxy-5-methyl-1-methylidene-3<I>a</I>,4,5,5<I>a</I>,9,9<I>a</I>-hexahydroazuleno[6,7-b]furan-2,8-dione

> <PUBCHEM_IUPAC_NAME>
(3aR,5R,5aS,8aS,9aS)-8a-hydroxy-5-methyl-1-methylidene-3a,4,5,5a,9,9a-hexahydroazuleno[6,7-b]furan-2,8-dione

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(3aR,5R,5aS,8aS,9aS)-5-methyl-1-methylidene-8a-oxidanyl-3a,4,5,5a,9,9a-hexahydroazuleno[6,7-b]furan-2,8-dione

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(3aR,5R,5aS,8aS,9aS)-8a-hydroxy-5-methyl-1-methylene-3a,4,5,5a,9,9a-hexahydroazuleno[6,7-b]furan-2,8-quinone

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C14H16O4/c1-7-5-11-9(8(2)13(16)18-11)6-14(17)10(7)3-4-12(14)15/h3-4,7,9-11,17H,2,5-6H2,1H3/t7-,9+,10-,11-,14+/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
KLMULHKUMZKNJD-WZVUWSIYSA-N

> <PUBCHEM_XLOGP3_AA>
1.3

> <PUBCHEM_EXACT_MASS>
248.10485899

> <PUBCHEM_MOLECULAR_FORMULA>
C14H16O4

> <PUBCHEM_MOLECULAR_WEIGHT>
248.27

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

> <PUBCHEM_OPENEYE_ISO_SMILES>
C[C@@H]1C[C@@H]2[C@@H](C[C@@]3([C@@H]1C=CC3=O)O)C(=C)C(=O)O2

> <PUBCHEM_CACTVS_TPSA>
63.6

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
248.10485899

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
18

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
5

> <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  24  6
5  2  6
6  19  5
7  15  6
8  21  5

$$$$