Mrv0541 02241223332D          

 12 14  0  0  0  0            999 V2000
    0.9432   -0.0006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2213    0.4001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4998   -0.0006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4998   -0.8015    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2213   -1.2023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9432   -0.8015    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5848   -1.2023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8633   -0.0006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1414    0.4001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1414    1.2023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8633    0.8070    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8633   -0.5315    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
  1 12  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  3  9  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6 12  1  0  0  0  0
  8  9  1  0  0  0  0
  8 11  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
M  END
> <DATABASE_ID>
FDB021832

> <DATABASE_NAME>
foodb

> <SMILES>
CC1(CO1)C1CCC2(C)OC2C1

> <INCHI_IDENTIFIER>
InChI=1S/C10H16O2/c1-9-4-3-7(5-8(9)12-9)10(2)6-11-10/h7-8H,3-6H2,1-2H3

> <INCHI_KEY>
RBHIUNHSNSQJNG-UHFFFAOYSA-N

> <FORMULA>
C10H16O2

> <MOLECULAR_WEIGHT>
168.2328

> <EXACT_MASS>
168.115029756

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
18.92498921275503

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1-methyl-4-(2-methyloxiran-2-yl)-7-oxabicyclo[4.1.0]heptane

> <ALOGPS_LOGP>
1.44

> <JCHEM_LOGP>
1.3883096049999997

> <ALOGPS_LOGS>
-1.91

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-3.912317269692281

> <JCHEM_POLAR_SURFACE_AREA>
25.06

> <JCHEM_REFRACTIVITY>
45.256

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.06e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1,2:8,9-diepoxy-p-menthane

> <JCHEM_VEBER_RULE>
1

> <FOODB_ID>
FDB021832

> <GENERIC_NAME>
(±)-Limonene diepoxide

$$$$