165340645
  -OEChem-04232403082D

 38 39  0     1  0  0  0  0  0999 V2000
    6.6229    0.7080    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4608    0.7320    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9017    2.4681    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6060   -0.8579    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.8139    0.1202    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.6902   -1.2754    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3139    1.6591    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0049    0.7080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5708    2.3282    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6197    2.0192    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4118    1.0410    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.3899   -1.4788    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1550    0.3719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9470   -0.6062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3139    1.6591    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2442   -2.4681    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5235    1.0996    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3196   -1.1103    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5311   -1.4734    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5268   -0.3427    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2164   -1.6753    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0218   -1.7992    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4152    0.5164    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0593    2.7099    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2797    2.8756    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5334    2.6332    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0001    2.0408    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9511    1.4559    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3574   -0.7978    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6308   -2.3777    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1538   -3.0815    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8575   -2.5585    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8146    0.5522    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0710    1.3907    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2324    1.6470    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8056   -1.4953    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4099   -0.4970    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    1.1469    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1 15  1  0  0  0  0
 11  2  1  1  0  0  0
  2 38  1  0  0  0  0
  3 15  2  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4 12  1  1  0  0  0
  4 19  1  0  0  0  0
  5  8  1  0  0  0  0
  5 20  1  1  0  0  0
  6 14  1  0  0  0  0
  6 21  1  0  0  0  0
  6 22  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  7 15  1  0  0  0  0
  8 23  1  0  0  0  0
  9 10  1  0  0  0  0
  9 24  1  0  0  0  0
  9 25  1  0  0  0  0
 10 11  1  0  0  0  0
 10 26  1  0  0  0  0
 10 27  1  0  0  0  0
 11 13  1  0  0  0  0
 11 28  1  0  0  0  0
 12 16  1  0  0  0  0
 12 18  2  0  0  0  0
 13 14  2  0  0  0  0
 13 17  1  0  0  0  0
 14 29  1  0  0  0  0
 16 30  1  0  0  0  0
 16 31  1  0  0  0  0
 16 32  1  0  0  0  0
 17 33  1  0  0  0  0
 17 34  1  0  0  0  0
 17 35  1  0  0  0  0
 18 36  1  0  0  0  0
 18 37  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
165340645

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
431

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
1

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceBwMAAAAAAAAAAAAAAAAAAAAQAAAAAAAAAAAAAAAACAAAAAGgAACAAADRSggAICCAAABgCIAiDSCAAAAAAgAAAACAEAAEgAFBIAIQACUAAEwAAIMYOI7CzKAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(4S,5E,8R,9S)-4-hydroxy-8-isopropenyl-5-methyl-10-oxabicyclo[7.2.1]dodeca-1(12),5-dien-11-one

> <PUBCHEM_IUPAC_CAS_NAME>
(4S,5E,8R,9S)-4-hydroxy-5-methyl-8-(1-methylethenyl)-10-oxabicyclo[7.2.1]dodeca-1(12),5-dien-11-one

> <PUBCHEM_IUPAC_NAME_MARKUP>
(4<I>S</I>,5<I>E</I>,8<I>R</I>,9<I>S</I>)-4-hydroxy-5-methyl-8-prop-1-en-2-yl-10-oxabicyclo[7.2.1]dodeca-1(12),5-dien-11-one

> <PUBCHEM_IUPAC_NAME>
(4S,5E,8R,9S)-4-hydroxy-5-methyl-8-prop-1-en-2-yl-10-oxabicyclo[7.2.1]dodeca-1(12),5-dien-11-one

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(4S,5E,8R,9S)-5-methyl-4-oxidanyl-8-prop-1-en-2-yl-10-oxabicyclo[7.2.1]dodeca-1(12),5-dien-11-one

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(4S,5E,8R,9S)-4-hydroxy-8-isopropenyl-5-methyl-10-oxabicyclo[7.2.1]dodeca-1(12),5-dien-11-one

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C15H20O3/c1-9(2)12-6-4-10(3)13(16)7-5-11-8-14(12)18-15(11)17/h4,8,12-14,16H,1,5-7H2,2-3H3/b10-4+/t12-,13+,14+/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
XJUHTEFWFCFCBI-WENQCULDSA-N

> <PUBCHEM_XLOGP3_AA>
2.4

> <PUBCHEM_EXACT_MASS>
248.14124450

> <PUBCHEM_MOLECULAR_FORMULA>
C15H20O3

> <PUBCHEM_MOLECULAR_WEIGHT>
248.32

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1=CCC(C2C=C(CCC1O)C(=O)O2)C(=C)C

> <PUBCHEM_OPENEYE_ISO_SMILES>
C/C/1=C\C[C@@H]([C@@H]2C=C(CC[C@@H]1O)C(=O)O2)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>
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>
11  2  5
4  12  5
5  20  5

$$$$
