10131102
  -OEChem-04292400402D

 36 39  0     1  0  0  0  0  0999 V2000
    5.6161   -1.9609    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7364    0.3634    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    1.9799    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7896   -1.3971    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.6906   -0.9633    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.8887   -0.9633    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.6536   -2.3819    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9131    0.0117    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6662    0.0117    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.2896    0.7935    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.2896    0.7935    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2036   -1.6836    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5916   -0.5294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6754   -2.5585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7399    1.6217    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2124   -1.5510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7818    1.3564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0896    2.5585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0690   -0.7382    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6991   -3.0002    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2733   -2.4017    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4717   -0.2573    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2997    0.4964    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0253   -0.5468    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6915    1.5425    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8482    1.0625    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1517    1.3980    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8606   -1.0880    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1502   -0.2604    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3226    0.0292    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4064   -3.1171    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2946   -0.9365    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5979   -1.4689    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1302   -2.1656    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7011    2.6612    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6950    3.0368    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  4  1  1  1  0  0  0
  1  5  1  0  0  0  0
  2  9  1  0  0  0  0
  2 17  1  0  0  0  0
  3 17  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
  5  8  1  0  0  0  0
  5 13  1  6  0  0  0
  6  9  1  0  0  0  0
  6 12  1  0  0  0  0
  6 19  1  1  0  0  0
  7 14  1  0  0  0  0
  7 20  1  0  0  0  0
  7 21  1  0  0  0  0
  8 11  1  0  0  0  0
  8 22  1  0  0  0  0
  8 23  1  0  0  0  0
  9 10  1  0  0  0  0
  9 24  1  6  0  0  0
 10 11  1  0  0  0  0
 10 15  1  0  0  0  0
 10 25  1  1  0  0  0
 11 26  1  0  0  0  0
 11 27  1  0  0  0  0
 12 14  2  0  0  0  0
 12 16  1  0  0  0  0
 13 28  1  0  0  0  0
 13 29  1  0  0  0  0
 13 30  1  0  0  0  0
 14 31  1  0  0  0  0
 15 17  1  0  0  0  0
 15 18  2  0  0  0  0
 16 32  1  0  0  0  0
 16 33  1  0  0  0  0
 16 34  1  0  0  0  0
 18 35  1  0  0  0  0
 18 36  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
10131102

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
506

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
0

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceBwMAAAAAAAAAAAAAAAEgAAASIAAAAAAAAABgASAACQAAAAGgAAAAAADVSggAICCAAABACIAiDSCAAAAAAgAAAACAEAAEgABBIAIQACAAAFwAAIIIPK6PyOgAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(1S,3R,6S,10S,11R)-3,12-dimethyl-7-methylene-2,9-dioxatetracyclo[9.3.0.01,3.06,10]tetradec-12-en-8-one

> <PUBCHEM_IUPAC_CAS_NAME>
(1S,3R,6S,10S,11R)-3,12-dimethyl-7-methylene-2,9-dioxatetracyclo[9.3.0.01,3.06,10]tetradec-12-en-8-one

> <PUBCHEM_IUPAC_NAME_MARKUP>
(1<I>S</I>,3<I>R</I>,6<I>S</I>,10<I>S</I>,11<I>R</I>)-3,12-dimethyl-7-methylidene-2,9-dioxatetracyclo[9.3.0.0<SUP>1,3</SUP>.0<SUP>6,10</SUP>]tetradec-12-en-8-one

> <PUBCHEM_IUPAC_NAME>
(1S,3R,6S,10S,11R)-3,12-dimethyl-7-methylidene-2,9-dioxatetracyclo[9.3.0.01,3.06,10]tetradec-12-en-8-one

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(1S,3R,6S,10S,11R)-3,12-dimethyl-7-methylidene-2,9-dioxatetracyclo[9.3.0.01,3.06,10]tetradec-12-en-8-one

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(1S,3R,6S,10S,11R)-3,12-dimethyl-7-methylene-2,9-dioxatetracyclo[9.3.0.01,3.06,10]tetradec-12-en-8-one

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C15H18O3/c1-8-4-7-15-11(8)12-10(9(2)13(16)17-12)5-6-14(15,3)18-15/h4,10-12H,2,5-7H2,1,3H3/t10-,11+,12-,14+,15-/m0/s1

> <PUBCHEM_IUPAC_INCHIKEY>
UVJYAKBJSGRTHA-OEMOEHNSSA-N

> <PUBCHEM_XLOGP3_AA>
1.7

> <PUBCHEM_EXACT_MASS>
246.125594432

> <PUBCHEM_MOLECULAR_FORMULA>
C15H18O3

> <PUBCHEM_MOLECULAR_WEIGHT>
246.30

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1=CCC23C1C4C(CCC2(O3)C)C(=C)C(=O)O4

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC1=CC[C@]23[C@H]1[C@@H]4[C@@H](CC[C@]2(O3)C)C(=C)C(=O)O4

> <PUBCHEM_CACTVS_TPSA>
38.8

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
246.125594432

> <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>
4  1  5
10  25  5
5  13  6
6  19  5
9  24  6

$$$$
