54600951
  -OEChem-04242400312D

 39 41  0     1  0  0  0  0  0999 V2000
    3.5402    1.2593    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0159    0.0223    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1738   -1.0061    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3976   -1.0941    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4918    1.5682    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.2839    0.5901    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.0270   -0.0791    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8191   -1.0572    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.7486    2.2373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6997    2.5464    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8680   -1.3662    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7976    1.9283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6813   -1.5520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1249   -0.6971    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.4194   -0.8862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5896    0.9502    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3328    0.2810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7875   -2.5464    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8891    0.0563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7152   -0.0417    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2907    0.7290    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7551   -1.6739    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2372    2.6190    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4576    2.7848    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3061    2.4174    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8286    3.1528    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0932    2.6753    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3795   -1.7479    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1591   -1.9137    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7113    2.5423    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1779    1.9500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6641   -0.2822    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.7586    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2866   -2.9116    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3544   -2.7976    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6568   -0.5186    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4640   -0.1760    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1214    0.6311    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0449   -1.6126    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1  6  1  0  0  0  0
  2  7  1  0  0  0  0
  2 15  1  0  0  0  0
 14  3  1  1  0  0  0
  3 39  1  0  0  0  0
  4 15  2  0  0  0  0
  5  6  1  0  0  0  0
  5  9  1  0  0  0  0
  5 10  1  1  0  0  0
  6  7  1  0  0  0  0
  6 20  1  6  0  0  0
  7  8  1  0  0  0  0
  7 21  1  6  0  0  0
  8 11  1  0  0  0  0
  8 13  1  0  0  0  0
  8 22  1  0  0  0  0
  9 12  1  0  0  0  0
  9 23  1  0  0  0  0
  9 24  1  0  0  0  0
 10 25  1  0  0  0  0
 10 26  1  0  0  0  0
 10 27  1  0  0  0  0
 11 14  1  0  0  0  0
 11 28  1  0  0  0  0
 11 29  1  0  0  0  0
 12 16  1  0  0  0  0
 12 30  1  0  0  0  0
 12 31  1  0  0  0  0
 13 15  1  0  0  0  0
 13 18  2  0  0  0  0
 14 17  1  0  0  0  0
 14 32  1  0  0  0  0
 16 17  2  0  0  0  0
 16 33  1  0  0  0  0
 17 19  1  0  0  0  0
 18 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>
54600951

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
467

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
0

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceBwOAAAAAAAAAAAAAAAEgAAASAAAAAAAAAAAAAAAACAAAAAGgAACAAADVSggAICCAAABgCIAiDSCAAAAAAgAAAACAEAAEgBFBIAIQACUAAFwAAKMIPK7OzOAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(1S,2R,4R,7E,9R)-9-hydroxy-4,8-dimethyl-12-methylene-3,14-dioxatricyclo[9.3.0.02,4]tetradec-7-en-13-one

> <PUBCHEM_IUPAC_CAS_NAME>
(1S,2R,4R,7E,9R)-9-hydroxy-4,8-dimethyl-12-methylene-3,14-dioxatricyclo[9.3.0.02,4]tetradec-7-en-13-one

> <PUBCHEM_IUPAC_NAME_MARKUP>
(1<I>S</I>,2<I>R</I>,4<I>R</I>,7<I>E</I>,9<I>R</I>)-9-hydroxy-4,8-dimethyl-12-methylidene-3,14-dioxatricyclo[9.3.0.0<SUP>2,4</SUP>]tetradec-7-en-13-one

> <PUBCHEM_IUPAC_NAME>
(1S,2R,4R,7E,9R)-9-hydroxy-4,8-dimethyl-12-methylidene-3,14-dioxatricyclo[9.3.0.02,4]tetradec-7-en-13-one

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(1S,2R,4R,7E,9R)-4,8-dimethyl-12-methylidene-9-oxidanyl-3,14-dioxatricyclo[9.3.0.02,4]tetradec-7-en-13-one

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(1S,2R,4R,7E,9R)-9-hydroxy-4,8-dimethyl-12-methylene-3,14-dioxatricyclo[9.3.0.02,4]tetradec-7-en-13-one

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C15H20O4/c1-8-5-4-6-15(3)13(19-15)12-10(7-11(8)16)9(2)14(17)18-12/h5,10-13,16H,2,4,6-7H2,1,3H3/b8-5+/t10?,11-,12+,13-,15-/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
RZUCCKARTVHQBW-QGFFFSIYSA-N

> <PUBCHEM_XLOGP3_AA>
1.2

> <PUBCHEM_EXACT_MASS>
264.13615911

> <PUBCHEM_MOLECULAR_FORMULA>
C15H20O4

> <PUBCHEM_MOLECULAR_WEIGHT>
264.32

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1=CCCC2(C(O2)C3C(CC1O)C(=C)C(=O)O3)C

> <PUBCHEM_OPENEYE_ISO_SMILES>
C/C/1=C\CC[C@@]2([C@H](O2)[C@@H]3C(C[C@H]1O)C(=C)C(=O)O3)C

> <PUBCHEM_CACTVS_TPSA>
59.1

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
264.13615911

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
19

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
4

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <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>
14  3  5
5  10  5
6  20  6
7  21  6
8  11  3

$$$$