14038425
  -OEChem-04282423362D

 38 39  0     1  0  0  0  0  0999 V2000
    6.4103   -0.8997    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -1.5950    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9939   -0.0950    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.5950    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.7320    0.4050    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.5981   -1.0950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -0.5950    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.5981    0.9050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    0.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2320   -1.4610    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.9050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7320   -0.5950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4103    0.7097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9939   -0.0950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    1.9050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7210    1.6602    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2320   -1.4610    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    1.0250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1996   -1.5700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9966   -1.5700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9966    1.3800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1996    1.3800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6951   -1.1510    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9220   -1.9980    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7690   -1.7710    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4220   -0.0581    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -1.9050    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4860    1.9050    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    2.5250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2460    1.9050    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3103    1.4676    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9136    2.2496    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1317    1.8529    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    0.7150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.2150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6120   -1.4610    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5420   -1.9980    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1 14  1  0  0  0  0
  7  2  1  6  0  0  0
  2 28  1  0  0  0  0
  3 14  2  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4 10  1  6  0  0  0
  4 12  1  0  0  0  0
  5  8  1  0  0  0  0
  5 11  1  6  0  0  0
  5 19  1  0  0  0  0
  6  7  1  0  0  0  0
  6 20  1  0  0  0  0
  6 21  1  0  0  0  0
  7  9  1  0  0  0  0
  8  9  1  0  0  0  0
  8 22  1  0  0  0  0
  8 23  1  0  0  0  0
  9 13  2  0  0  0  0
 10 24  1  0  0  0  0
 10 25  1  0  0  0  0
 10 26  1  0  0  0  0
 11 15  1  0  0  0  0
 11 17  2  0  0  0  0
 12 18  2  0  0  0  0
 12 27  1  0  0  0  0
 13 14  1  0  0  0  0
 13 16  1  0  0  0  0
 15 29  1  0  0  0  0
 15 30  1  0  0  0  0
 15 31  1  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
 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>
14038425

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
474

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
2

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceBwMAAAAAAAAAAAAAAAAAAAAQAAAAAwAAAAAAAAAEAAAAAAGgAACAAADwSAgAACCAAABgCIAiDSCAAAAAAgAAAICAEAAEgQBAIAIQACUAAEgAAMMQOAwNAPgAAAAAAAAABAAAIAACAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(5S,6S,7aS)-7a-hydroxy-5-isopropenyl-3,6-dimethyl-6-vinyl-5,7-dihydro-4H-benzofuran-2-one

> <PUBCHEM_IUPAC_CAS_NAME>
(5S,6S,7aS)-6-ethenyl-7a-hydroxy-3,6-dimethyl-5-(1-methylethenyl)-5,7-dihydro-4H-benzofuran-2-one

> <PUBCHEM_IUPAC_NAME_MARKUP>
(5<I>S</I>,6<I>S</I>,7<I>a</I><I>S</I>)-6-ethenyl-7<I>a</I>-hydroxy-3,6-dimethyl-5-prop-1-en-2-yl-5,7-dihydro-4<I>H</I>-1-benzofuran-2-one

> <PUBCHEM_IUPAC_NAME>
(5S,6S,7aS)-6-ethenyl-7a-hydroxy-3,6-dimethyl-5-prop-1-en-2-yl-5,7-dihydro-4H-1-benzofuran-2-one

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(5S,6S,7aS)-6-ethenyl-3,6-dimethyl-7a-oxidanyl-5-prop-1-en-2-yl-5,7-dihydro-4H-1-benzofuran-2-one

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(5S,6S,7aS)-7a-hydroxy-5-isopropenyl-3,6-dimethyl-6-vinyl-5,7-dihydro-4H-benzofuran-2-one

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C15H20O3/c1-6-14(5)8-15(17)12(7-11(14)9(2)3)10(4)13(16)18-15/h6,11,17H,1-2,7-8H2,3-5H3/t11-,14+,15-/m0/s1

> <PUBCHEM_IUPAC_INCHIKEY>
SZSKOUUYIBMAJD-GLQYFDAESA-N

> <PUBCHEM_XLOGP3_AA>
2.8

> <PUBCHEM_EXACT_MASS>
248.14124450

> <PUBCHEM_MOLECULAR_FORMULA>
C15H20O3

> <PUBCHEM_MOLECULAR_WEIGHT>
248.32

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1=C2CC(C(CC2(OC1=O)O)(C)C=C)C(=C)C

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC1=C2C[C@H]([C@](C[C@@]2(OC1=O)O)(C)C=C)C(=C)C

> <PUBCHEM_CACTVS_TPSA>
46.5

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
248.14124450

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
18

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
3

> <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>
7  2  6
4  10  6
5  11  6

$$$$
