Mrv1652303192001303D          

 13 14  0  0  0  0            999 V2000
   -2.0616   -0.9540    1.0991 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5235   -0.5004   -1.2194 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4692   -0.1866   -1.6694 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0889    2.0217   -0.1723 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1923    1.2485    0.4478 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2986    1.5036    0.1723 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7981   -1.6112    1.2288 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3051   -0.6670    0.4874 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2394   -1.5455    1.1650 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0636   -0.2421    0.1741 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4310    0.0504   -0.1751 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.0621   -2.2997    1.7476 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6058   -0.4971    0.3422 O   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  2 10  1  0  0  0  0
  3 11  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  5 10  1  0  0  0  0
  6 11  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
  9 12  2  0  0  0  0
  9 13  1  0  0  0  0
 11 13  1  0  0  0  0
M  END
> <DATABASE_ID>
CDB000320

> <DATABASE_NAME>
CDB

> <SMILES>
C[C@@]12CCCC(C)(C)C1=CC(=O)O2

> <INCHI_IDENTIFIER>
InChI=1S/C11H16O2/c1-10(2)5-4-6-11(3)8(10)7-9(12)13-11/h7H,4-6H2,1-3H3/t11-/m1/s1

> <INCHI_KEY>
IMKHDCBNRDRUEB-LLVKDONJSA-N

> <FORMULA>
C11H16O2

> <MOLECULAR_WEIGHT>
180.247

> <EXACT_MASS>
180.115029755

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
29

> <JCHEM_AVERAGE_POLARIZABILITY>
19.88807958115474

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(7aR)-4,4,7a-trimethyl-2,4,5,6,7,7a-hexahydro-1-benzofuran-2-one

> <ALOGPS_LOGP>
3.28

> <JCHEM_LOGP>
2.5675599269999996

> <ALOGPS_LOGS>
-2.47

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-6.8420260168503555

> <JCHEM_POLAR_SURFACE_AREA>
26.3

> <JCHEM_REFRACTIVITY>
50.9329

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.14e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
dihydroactinidiolide

> <JCHEM_VEBER_RULE>
1

> <Cannabis Database ID>
CDB000320

> <GENERIC_NAME>
dihydroactinidiolide

$$$$