Mrv0541 02241223392D          

 12 13  0  0  0  0            999 V2000
   -1.0586    0.8053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0586   -0.0213    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3437   -0.4345    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3698   -0.0213    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3698    0.8053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3437    1.2171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1729   -1.2405    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6454   -1.3272    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9787   -0.5764    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3437    2.0436    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7267   -1.8548    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0586   -2.0436    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  6  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  3  7  1  0  0  0  0
  4  5  1  0  0  0  0
  4  9  1  0  0  0  0
  5  6  1  0  0  0  0
  6 10  1  0  0  0  0
  7  8  1  0  0  0  0
  7 11  1  0  0  0  0
  8  9  1  0  0  0  0
  8 12  2  0  0  0  0
M  END
> <DATABASE_ID>
CHEM026042

> <DATABASE_NAME>
chemdb

> <SMILES>
CC1C(=O)OC2=C1CCC(C)C2

> <INCHI_IDENTIFIER>
InChI=1S/C10H14O2/c1-6-3-4-8-7(2)10(11)12-9(8)5-6/h6-7H,3-5H2,1-2H3

> <INCHI_KEY>
APRDSJRFFKMSPY-UHFFFAOYSA-N

> <FORMULA>
C10H14O2

> <MOLECULAR_WEIGHT>
166.217

> <EXACT_MASS>
166.099379692

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
18.67192856364851

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3,6-dimethyl-2,3,4,5,6,7-hexahydro-1-benzofuran-2-one

> <ALOGPS_LOGP>
2.54

> <JCHEM_LOGP>
1.8106015309999999

> <ALOGPS_LOGS>
-1.55

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
16.539725312816575

> <JCHEM_PKA_STRONGEST_BASIC>
-7.253845165937761

> <JCHEM_POLAR_SURFACE_AREA>
26.3

> <JCHEM_REFRACTIVITY>
46.9482

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.65e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3,6-dimethyl-4,5,6,7-tetrahydro-3H-1-benzofuran-2-one

> <JCHEM_VEBER_RULE>
1

> <NAME>
Menthofurolactone

$$$$