96084337
  -OEChem-04232403032D

 39 40  0     1  0  0  0  0  0999 V2000
    5.3351   -0.9466    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    0.2204    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    1.2204    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4300   -2.7204    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -0.2796    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.7320   -0.7796    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    0.7204    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    1.2204    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8660   -0.2796    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    2.2204    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.7204    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9412   -1.7514    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    1.2204    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    2.7204    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    2.2204    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9300   -1.8544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    1.7204    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2734   -2.4957    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    0.7204    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3860    1.3031    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9875    0.6128    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0420    0.6835    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2554   -0.1719    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6540   -0.8622    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5200    2.8031    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1215    2.1128    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9966    3.1954    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1996    3.1954    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    2.5304    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9081    1.1835    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    2.0304    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2881    2.2574    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -0.0896    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8119   -2.0816    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8594   -2.9571    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7349   -2.9097    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0201    0.1835    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    0.4104    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6401    1.2574    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1 16  1  0  0  0  0
  5  2  1  6  0  0  0
  2 33  1  0  0  0  0
  3 11  2  0  0  0  0
  4 16  2  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  6  9  1  0  0  0  0
  6 12  2  0  0  0  0
  7 13  1  0  0  0  0
  7 20  1  0  0  0  0
  7 21  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
  8 17  1  6  0  0  0
  8 22  1  0  0  0  0
  9 11  1  0  0  0  0
  9 23  1  0  0  0  0
  9 24  1  0  0  0  0
 10 14  1  0  0  0  0
 10 25  1  0  0  0  0
 10 26  1  0  0  0  0
 12 16  1  0  0  0  0
 12 18  1  0  0  0  0
 13 15  2  0  0  0  0
 13 19  1  0  0  0  0
 14 15  1  0  0  0  0
 14 27  1  0  0  0  0
 14 28  1  0  0  0  0
 15 29  1  0  0  0  0
 17 30  1  0  0  0  0
 17 31  1  0  0  0  0
 17 32  1  0  0  0  0
 18 34  1  0  0  0  0
 18 35  1  0  0  0  0
 18 36  1  0  0  0  0
 19 37  1  0  0  0  0
 19 38  1  0  0  0  0
 19 39  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
96084337

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
486

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
0

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceBwOAAAAAAAAAAAAAAAAAAAAQAAAAAAAAAAAAAAAACAAAAAGgAACAAADQSAgAACCAAABgCIAqDSCAAAAAAgAAAACAEAAEgQBBIAIQACUAAEwAAMMQOKyPCOAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(6S,9Z,11aR)-11a-hydroxy-3,6,10-trimethyl-6,7,8,11-tetrahydro-4H-cyclodeca[b]furan-2,5-dione

> <PUBCHEM_IUPAC_CAS_NAME>
(6S,9Z,11aR)-11a-hydroxy-3,6,10-trimethyl-6,7,8,11-tetrahydro-4H-cyclodeca[b]furan-2,5-dione

> <PUBCHEM_IUPAC_NAME_MARKUP>
(6<I>S</I>,9<I>Z</I>,11<I>a</I><I>R</I>)-11<I>a</I>-hydroxy-3,6,10-trimethyl-6,7,8,11-tetrahydro-4<I>H</I>-cyclodeca[b]furan-2,5-dione

> <PUBCHEM_IUPAC_NAME>
(6S,9Z,11aR)-11a-hydroxy-3,6,10-trimethyl-6,7,8,11-tetrahydro-4H-cyclodeca[b]furan-2,5-dione

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(6S,9Z,11aR)-3,6,10-trimethyl-11a-oxidanyl-6,7,8,11-tetrahydro-4H-cyclodeca[b]furan-2,5-dione

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(6S,9Z,11aR)-11a-hydroxy-3,6,10-trimethyl-6,7,8,11-tetrahydro-4H-cyclodeca[b]furan-2,5-quinone

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C15H20O4/c1-9-5-4-6-10(2)13(16)7-12-11(3)14(17)19-15(12,18)8-9/h5,10,18H,4,6-8H2,1-3H3/b9-5-/t10-,15+/m0/s1

> <PUBCHEM_IUPAC_INCHIKEY>
SCOXWKWLFRIELY-LPBQMQTMSA-N

> <PUBCHEM_XLOGP3_AA>
1.1

> <PUBCHEM_EXACT_MASS>
264.13615911

> <PUBCHEM_MOLECULAR_FORMULA>
C15H20O4

> <PUBCHEM_MOLECULAR_WEIGHT>
264.32

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1CCC=C(CC2(C(=C(C(=O)O2)C)CC1=O)O)C

> <PUBCHEM_OPENEYE_ISO_SMILES>
C[C@H]1CC/C=C(\C[C@@]2(C(=C(C(=O)O2)C)CC1=O)O)/C

> <PUBCHEM_CACTVS_TPSA>
63.6

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
264.13615911

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
19

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
2

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
1

> <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  6
8  17  6

$$$$
