Mrv1533007131513452D          

 20 21  0  0  1  0            999 V2000
    4.0447   -1.0482    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5027    0.8138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5047    1.1447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9066   -2.1859    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2359   -0.3945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5087   -2.5842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3850   -1.2059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3201   -2.4351    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4182   -0.2856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2504   -1.1788    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9922    0.2267    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6594   -1.5985    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7156   -0.5506    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.8036    0.3757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8647   -1.3620    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.0874   -1.0854    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8048    0.2030    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8411   -3.0747    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7971    0.4472    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0364   -0.0823    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  7  5  1  0  0  0  0
  8  6  1  0  0  0  0
  9  5  2  0  0  0  0
 10  6  1  0  0  0  0
 12  1  1  0  0  0  0
 12  7  1  0  0  0  0
 12  8  2  0  0  0  0
 13 11  1  0  0  0  0
 14  2  1  0  0  0  0
 14  3  1  0  0  0  0
 14  9  1  0  0  0  0
 14 11  1  0  0  0  0
 15  4  1  6  0  0  0
 15 10  1  0  0  0  0
 15 13  1  0  0  0  0
 16 13  1  0  0  0  0
 16 15  1  0  0  0  0
 17  5  1  0  0  0  0
 18  8  1  0  0  0  0
 19  9  1  0  0  0  0
 13 20  1  1  0  0  0
M  END
> <DATABASE_ID>
FDB006368

> <DATABASE_NAME>
foodb

> <SMILES>
[H]C1=C([H])C(C)(C)C[C@@]2([H])O[C@]2(C)CC\C([H])=C(C)\C1

> <INCHI_IDENTIFIER>
InChI=1S/C15H24O/c1-12-7-5-9-14(2,3)11-13-15(4,16-13)10-6-8-12/h5,8-9,13H,6-7,10-11H2,1-4H3/b9-5-,12-8+/t13-,15-/m1/s1

> <INCHI_KEY>
RKQDKXOBRXTSFS-FNFCFPHGSA-N

> <FORMULA>
C15H24O

> <MOLECULAR_WEIGHT>
220.356

> <EXACT_MASS>
220.182715393

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
40

> <JCHEM_AVERAGE_POLARIZABILITY>
26.544603227680955

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(1R,4E,7E,11R)-1,5,9,9-tetramethyl-12-oxabicyclo[9.1.0]dodeca-4,7-diene

> <ALOGPS_LOGP>
5.02

> <JCHEM_LOGP>
3.9774975963333326

> <ALOGPS_LOGS>
-4.45

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-4.224674113829658

> <JCHEM_POLAR_SURFACE_AREA>
12.53

> <JCHEM_REFRACTIVITY>
70.30900000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.79e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1R,4E,7E,11R)-1,5,9,9-tetramethyl-12-oxabicyclo[9.1.0]dodeca-4,7-diene

> <JCHEM_VEBER_RULE>
1

> <FOODB_ID>
FDB006368

> <GENERIC_NAME>
alpha-Humulene epoxide

$$$$