Mrv0541 02241212492D          

 15 15  0  0  0  0            999 V2000
    0.1768    0.6777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5377    0.2652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5377   -0.5598    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1768   -0.9723    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.8913   -0.5598    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8913    0.2652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2522    0.6777    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1768    1.5027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1768   -1.7973    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8913   -2.2098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5377   -2.2098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5377   -1.3848    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2522   -0.9723    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9666   -1.3848    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2522   -0.1473    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  6  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  2  7  2  0  0  0  0
  1  8  1  0  0  0  0
  4  9  1  6  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
  4 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  2  0  0  0  0
M  END
> <DATABASE_ID>
CHEM026036

> <DATABASE_NAME>
chemdb

> <SMILES>
CC(=O)O[C@@]1(CC=C(C)C(=O)C1)C(C)=C

> <INCHI_IDENTIFIER>
InChI=1S/C12H16O3/c1-8(2)12(15-10(4)13)6-5-9(3)11(14)7-12/h5H,1,6-7H2,2-4H3/t12-/m1/s1

> <INCHI_KEY>
GEACSAQGZQDKCB-GFCCVEGCSA-N

> <FORMULA>
C12H16O3

> <MOLECULAR_WEIGHT>
208.2536

> <EXACT_MASS>
208.109944378

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
22.16208234408383

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(1R)-4-methyl-5-oxo-1-(prop-1-en-2-yl)cyclohex-3-en-1-yl acetate

> <ALOGPS_LOGP>
1.79

> <JCHEM_LOGP>
1.990262395666667

> <ALOGPS_LOGS>
-2.46

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
18.743550792354664

> <JCHEM_PKA_STRONGEST_BASIC>
-4.929672430392446

> <JCHEM_POLAR_SURFACE_AREA>
43.370000000000005

> <JCHEM_REFRACTIVITY>
57.69910000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.24e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1R)-4-methyl-5-oxo-1-(prop-1-en-2-yl)cyclohex-3-en-1-yl acetate

> <JCHEM_VEBER_RULE>
0

> <NAME>
(+)-8-Acetoxycarvone

$$$$