Mrv1652303192001473D          

 12 14  0  0  0  0            999 V2000
    3.6649    0.0388   -0.3162 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9211   -1.0959    0.6420 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0711   -1.1987    0.0014 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5232   -1.1047    0.3791 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0434    1.1379   -0.6634 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    1.1490   -0.5178 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6435    0.1087    0.2433 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4459    1.1524   -0.6574 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1767    0.1729   -0.0306 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.1037   -0.0699   -0.0983 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.4469    0.1954   -1.4428 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9047    1.3338    0.7455 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  2 10  1  0  0  0  0
  3  4  1  0  0  0  0
  3  7  1  0  0  0  0
  4  9  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  6 10  1  0  0  0  0
  6 11  1  0  0  0  0
  7 10  1  0  0  0  0
  8  9  1  0  0  0  0
  8 12  1  0  0  0  0
  9 12  1  0  0  0  0
 10 11  1  0  0  0  0
M  END
> <DATABASE_ID>
CDB000620

> <DATABASE_NAME>
CDB

> <SMILES>
C[C@@]1(CO1)[C@H]1CC[C@]2(C)O[C@@H]2C1

> <INCHI_IDENTIFIER>
InChI=1S/C10H16O2/c1-9-4-3-7(5-8(9)12-9)10(2)6-11-10/h7-8H,3-6H2,1-2H3/t7-,8+,9-,10+/m0/s1

> <INCHI_KEY>
RBHIUNHSNSQJNG-QCLAVDOMSA-N

> <FORMULA>
C10H16O2

> <MOLECULAR_WEIGHT>
168.236

> <EXACT_MASS>
168.115029755

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
28

> <JCHEM_AVERAGE_POLARIZABILITY>
18.656177469643616

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(1S,4S,6R)-1-methyl-4-[(2S)-2-methyloxiran-2-yl]-7-oxabicyclo[4.1.0]heptane

> <ALOGPS_LOGP>
1.44

> <JCHEM_LOGP>
1.3883096049999997

> <ALOGPS_LOGS>
-1.91

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-3.912317269692281

> <JCHEM_POLAR_SURFACE_AREA>
25.06

> <JCHEM_REFRACTIVITY>
45.256

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.06e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1S,4S,6R)-1-methyl-4-[(2S)-2-methyloxiran-2-yl]-7-oxabicyclo[4.1.0]heptane

> <JCHEM_VEBER_RULE>
1

> <Cannabis Database ID>
CDB000620

> <GENERIC_NAME>
Limonene dioxide

$$$$