Mrv1652303192001303D          

 16 17  0  0  0  0            999 V2000
   -3.4129   -2.5724   -0.2676 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7171   -0.4083   -1.7251 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3332   -0.9759    0.4797 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1019    2.4893    1.3273 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0184   -1.3657    0.7511 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0855    0.9824    0.3457 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2871   -2.0208    0.8374 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8412   -0.2577   -0.0229 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8620   -1.0107   -0.1549 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3163    1.6079   -0.7546 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1007    1.1741   -0.0211 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4782   -1.4971    0.1986 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0645    1.7729   -0.9063 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1909   -0.3437   -0.2522 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.0976    2.2307   -0.1202 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7096    3.1014   -0.8151 O   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  1  0  0  0  0
  2 14  1  0  0  0  0
  3 14  1  0  0  0  0
  4 15  1  0  0  0  0
  5  7  1  0  0  0  0
  5  9  2  0  0  0  0
  6  8  1  0  0  0  0
  6 10  1  0  0  0  0
  7 12  1  0  0  0  0
  8 12  2  0  0  0  0
  9 14  1  0  0  0  0
 10 15  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  1  0  0  0  0
 13 15  1  0  0  0  0
 13 16  1  0  0  0  0
 15 16  1  0  0  0  0
M  END
> <DATABASE_ID>
CDB000314

> <DATABASE_NAME>
CDB

> <SMILES>
C\C1=C\CC[C@]2(C)O[C@H]2CC(C)(C)\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-/m0/s1

> <INCHI_KEY>
RKQDKXOBRXTSFS-MQTWWMRFSA-N

> <FORMULA>
C15H24O

> <MOLECULAR_WEIGHT>
220.356

> <EXACT_MASS>
220.182715393

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
40

> <JCHEM_AVERAGE_POLARIZABILITY>
26.574943075964146

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <JCHEM_VEBER_RULE>
1

> <Cannabis Database ID>
CDB000314

> <GENERIC_NAME>
alpha-Humulene epoxide I

$$$$