Mrv0541 02241217202D          

 12 13  0  0  0  0            999 V2000
   -1.7401   -0.0400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9305   -0.2835    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7685   -1.0930    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0403   -1.3358    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7401    0.6874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9305    0.6874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4451    1.3358    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3637    1.0922    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3637    0.2827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4451    0.0400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6071   -0.7689    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4168   -1.0116    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  9  1  0  0  0  0
  3  4  1  0  0  0  0
  4 11  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6 10  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
M  END
> <DATABASE_ID>
CHEM029011

> <DATABASE_NAME>
chemdb

> <SMILES>
CC1CCC2C1C(=O)OC=C2C

> <INCHI_IDENTIFIER>
InChI=1S/C10H14O2/c1-6-3-4-8-7(2)5-12-10(11)9(6)8/h5-6,8-9H,3-4H2,1-2H3

> <INCHI_KEY>
ZDKZHVNKFOXMND-UHFFFAOYSA-N

> <FORMULA>
C10H14O2

> <MOLECULAR_WEIGHT>
166.217

> <EXACT_MASS>
166.099379692

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
18.15079988022303

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4,7-dimethyl-1H,4aH,5H,6H,7H,7aH-cyclopenta[c]pyran-1-one

> <ALOGPS_LOGP>
2.25

> <JCHEM_LOGP>
1.947327520666667

> <ALOGPS_LOGS>
-1.75

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-7.205270434744483

> <JCHEM_POLAR_SURFACE_AREA>
26.3

> <JCHEM_REFRACTIVITY>
45.75470000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.96e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
nepetalactone

> <JCHEM_VEBER_RULE>
1

> <NAME>
Epinepetalactone

> <CAS>
17257-15-7

> <SYNONYMS>
(5S,8S,9R)-Nepetalactone

$$$$