Mrv0541 02241217072D          

 12 13  0  0  0  0            999 V2000
    1.5668    0.4121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7418    0.4121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2468    1.0714    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4946    0.8243    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5668   -1.8964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9897   -1.3193    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1646   -1.5664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4946   -0.9893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3297   -0.2471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4946   -0.0008    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1547   -0.4943    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4946    1.8964    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  9  2  0  0  0  0
  3  4  1  0  0  0  0
  3 12  2  0  0  0  0
  4 10  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6 11  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
M  END
> <DATABASE_ID>
FDB014920

> <DATABASE_NAME>
foodb

> <SMILES>
CC1CCC2=C(C)C(=O)OC2C1

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

> <INCHI_KEY>
VUVQBYIJRDUVHT-UHFFFAOYSA-N

> <FORMULA>
C10H14O2

> <MOLECULAR_WEIGHT>
166.217

> <EXACT_MASS>
166.099379692

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
18.454261380943557

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
2.26

> <JCHEM_LOGP>
2.382486628

> <ALOGPS_LOGS>
-1.52

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
15.3174497753173

> <JCHEM_PKA_STRONGEST_BASIC>
-6.88372860506763

> <JCHEM_POLAR_SURFACE_AREA>
26.3

> <JCHEM_REFRACTIVITY>
46.176700000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.00e+00 g/l

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

> <JCHEM_VEBER_RULE>
1

> <FOODB_ID>
FDB014920

> <GENERIC_NAME>
Isomintlactone

$$$$