Mrv0541 05061312042D          

 17 19  0  0  0  0            999 V2000
    3.4855    2.8984    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0634    1.9254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6418    1.4436    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0514   -0.7270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2738    2.3234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8845    0.2072    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5170    2.6517    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4157    1.4318    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1366   -0.2984    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9483    1.3408    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7057    0.1288    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2856    0.8495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8542    2.1604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0340    0.8857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3797    0.0299    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5254    0.2230    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6228    0.3582    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  7  5  2  0  0  0  0
  8  5  1  0  0  0  0
  9  6  1  0  0  0  0
 11  6  1  0  0  0  0
 12 10  1  0  0  0  0
 13  1  1  0  0  0  0
 13  2  1  0  0  0  0
 13  7  1  0  0  0  0
 13 10  1  0  0  0  0
 14  3  1  0  0  0  0
 14  8  1  0  0  0  0
 14 11  1  0  0  0  0
 15  4  1  0  0  0  0
 15  9  1  0  0  0  0
 15 12  1  0  0  0  0
 16 11  1  0  0  0  0
 16 14  1  0  0  0  0
 17 12  1  0  0  0  0
 17 15  1  0  0  0  0
M  END
> <DATABASE_ID>
FDB020517

> <DATABASE_NAME>
foodb

> <SMILES>
CC12CCC3OC3(C)C\C=C/C(C)(C)CC1O2

> <INCHI_IDENTIFIER>
InChI=1S/C15H24O2/c1-13(2)7-5-8-14(3)11(16-14)6-9-15(4)12(10-13)17-15/h5,7,11-12H,6,8-10H2,1-4H3/b7-5-

> <INCHI_KEY>
UFBUQKAQYQDEOE-ALCCZGGFSA-N

> <FORMULA>
C15H24O2

> <MOLECULAR_WEIGHT>
236.3499

> <EXACT_MASS>
236.177630012

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
27.380394960504717

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(8Z)-1,6,10,10-tetramethyl-5,13-dioxatricyclo[10.1.0.0⁴,⁶]tridec-8-ene

> <ALOGPS_LOGP>
3.51

> <JCHEM_LOGP>
3.0767160879999995

> <ALOGPS_LOGS>
-4.49

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-3.9245950614628193

> <JCHEM_POLAR_SURFACE_AREA>
25.06

> <JCHEM_REFRACTIVITY>
69.06950000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.60e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(8Z)-1,6,10,10-tetramethyl-5,13-dioxatricyclo[10.1.0.0⁴,⁶]tridec-8-ene

> <JCHEM_VEBER_RULE>
1

> <FOODB_ID>
FDB020517

> <GENERIC_NAME>
Humulene diepoxide A

$$$$