Mrv0541 02241215392D          

 12 13  0  0  0  0            999 V2000
   -0.4182   -1.2130    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3764   -0.8365    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4599    0.0416    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1254   -0.2926    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5437   -0.9203    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1713   -0.6275    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8824   -1.0458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3347    0.4182    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1713    0.1671    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8824   -0.0002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1710    0.3764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2130    1.2130    0.0000 C   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  1  0  0  0  0
  3  8  1  0  0  0  0
  3 11  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6  9  1  0  0  0  0
  8  9  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
M  END
> <DATABASE_ID>
FDB014503

> <DATABASE_NAME>
foodb

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

> <INCHI_IDENTIFIER>
InChI=1S/C10H16O2/c1-8(2)10-6-4-9(3,5-7-10)11-12-10/h4,6,8H,5,7H2,1-3H3

> <INCHI_KEY>
MGYMHQJELJYRQS-UHFFFAOYSA-N

> <FORMULA>
C10H16O2

> <MOLECULAR_WEIGHT>
168.2328

> <EXACT_MASS>
168.115029756

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
18.929643274020783

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
2.64

> <JCHEM_LOGP>
2.6383899260000003

> <ALOGPS_LOGS>
-2.50

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-4.879629320045849

> <JCHEM_POLAR_SURFACE_AREA>
18.46

> <JCHEM_REFRACTIVITY>
47.596799999999995

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.28e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
ascaridole

> <JCHEM_VEBER_RULE>
1

> <FOODB_ID>
FDB014503

> <GENERIC_NAME>
Ascaridole

$$$$