Mrv0541 02241219272D          

 12 13  0  0  0  0            999 V2000
    0.3001    0.8360    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3426    0.4073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4716   -0.4073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3001   -0.7503    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0293   -0.3644    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0293    0.4502    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8868    0.5359    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5863    0.5359    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2862   -0.2358    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8868   -0.8360    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0854    0.1929    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5145   -0.2358    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  6  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
  3 11  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
  9 10  2  0  0  0  0
 11 12  1  0  0  0  0
M  END
> <DATABASE_ID>
FDB015836

> <DATABASE_NAME>
foodb

> <SMILES>
CC(=C)C12CCC(C)(OO1)C=C2

> <INCHI_IDENTIFIER>
InChI=1S/C10H14O2/c1-8(2)10-6-4-9(3,5-7-10)11-12-10/h4,6H,1,5,7H2,2-3H3

> <INCHI_KEY>
RWPXEQVVWFZXTC-UHFFFAOYSA-N

> <FORMULA>
C10H14O2

> <MOLECULAR_WEIGHT>
166.217

> <EXACT_MASS>
166.099379692

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
18.25910776480203

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1-methyl-4-(prop-1-en-2-yl)-2,3-dioxabicyclo[2.2.2]oct-5-ene

> <ALOGPS_LOGP>
2.79

> <JCHEM_LOGP>
2.3686978449999994

> <ALOGPS_LOGS>
-2.29

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-4.895058336936813

> <JCHEM_POLAR_SURFACE_AREA>
18.46

> <JCHEM_REFRACTIVITY>
47.29730000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.53e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1-methyl-4-(prop-1-en-2-yl)-2,3-dioxabicyclo[2.2.2]oct-5-ene

> <JCHEM_VEBER_RULE>
1

> <FOODB_ID>
FDB015836

> <GENERIC_NAME>
1,4-Epidioxy-p-mentha-2,8-diene

$$$$