Mrv1652303192001293D          

 12 13  0  0  0  0            999 V2000
   -2.5893    1.4739    0.3923 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9003   -0.7668   -0.4999 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5814   -0.3983    0.5939 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3694    1.0038    0.3479 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6398    0.9261   -0.4769 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9675    0.0958    0.3248 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.6304    0.1042   -0.3625 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.0269   -1.2529   -0.3605 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3745   -1.4926    0.0150 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.3007   -0.4142   -0.2123 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7169   -2.1977   -0.6810 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2362   -1.4043   -1.1627 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  2  6  1  0  0  0  0
  3 10  1  0  0  0  0
  4  5  1  0  0  0  0
  4  7  1  0  0  0  0
  5 10  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 11  2  0  0  0  0
  9 10  1  0  0  0  0
  9 12  1  0  0  0  0
 10 12  1  0  0  0  0
M  END
> <DATABASE_ID>
CDB000301

> <DATABASE_NAME>
CDB

> <SMILES>
CC(C)[C@H]1CC[C@]2(C)O[C@@H]2C1=O

> <INCHI_IDENTIFIER>
InChI=1S/C10H16O2/c1-6(2)7-4-5-10(3)9(12-10)8(7)11/h6-7,9H,4-5H2,1-3H3/t7-,9-,10+/m1/s1

> <INCHI_KEY>
IAFONZHDZMCORS-QNSHHTMESA-N

> <FORMULA>
C10H16O2

> <MOLECULAR_WEIGHT>
168.236

> <EXACT_MASS>
168.115029755

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
28

> <JCHEM_AVERAGE_POLARIZABILITY>
18.96877720325932

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(1S,3R,6S)-6-methyl-3-(propan-2-yl)-7-oxabicyclo[4.1.0]heptan-2-one

> <ALOGPS_LOGP>
1.96

> <JCHEM_LOGP>
2.2590790173333337

> <ALOGPS_LOGS>
-1.93

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
19.696022255772977

> <JCHEM_PKA_STRONGEST_BASIC>
-4.280332456179142

> <JCHEM_POLAR_SURFACE_AREA>
29.6

> <JCHEM_REFRACTIVITY>
45.953300000000006

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.96e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1S,3R,6S)-3-isopropyl-6-methyl-7-oxabicyclo[4.1.0]heptan-2-one

> <JCHEM_VEBER_RULE>
1

> <Cannabis Database ID>
CDB000301

> <GENERIC_NAME>
piperitone oxide

$$$$