Mrv1652303192001523D          

 12 12  0  0  0  0            999 V2000
   -2.6421    0.5433    1.7202 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5119   -1.1618    0.0186 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8367   -0.7873   -1.7302 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0285   -0.3024    1.2194 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1502   -0.9237    0.5088 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9135    0.4823    0.4153 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8778    2.0877   -0.8287 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3879   -0.5299    0.7397 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6779    0.7457   -1.2906 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.6656   -0.2001   -0.6461 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4521   -1.2116   -0.0419 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9838    1.8556   -1.9625 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  2  8  1  0  0  0  0
  3 10  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  5  8  2  3  0  0  0
  6 10  1  0  0  0  0
  7  9  1  0  0  0  0
  7 12  1  0  0  0  0
  9 10  1  0  0  0  0
  9 12  1  0  0  0  0
 10 11  1  0  0  0  0
M  END
> <DATABASE_ID>
CDB000709

> <DATABASE_NAME>
CDB

> <SMILES>
CC(C)=CCC[C@](C)(O)[C@@H]1CO1

> <INCHI_IDENTIFIER>
InChI=1S/C10H18O2/c1-8(2)5-4-6-10(3,11)9-7-12-9/h5,9,11H,4,6-7H2,1-3H3/t9-,10-/m0/s1

> <INCHI_KEY>
BXOURKNXQXLKRK-UWVGGRQHSA-N

> <FORMULA>
C10H18O2

> <MOLECULAR_WEIGHT>
170.252

> <EXACT_MASS>
170.13067982

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
30

> <JCHEM_AVERAGE_POLARIZABILITY>
19.820173531834094

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2S)-6-methyl-2-[(2S)-oxiran-2-yl]hept-5-en-2-ol

> <ALOGPS_LOGP>
1.94

> <JCHEM_LOGP>
1.7575092476666665

> <ALOGPS_LOGS>
-1.43

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.972798041276352

> <JCHEM_PKA_STRONGEST_BASIC>
-3.248098136745723

> <JCHEM_POLAR_SURFACE_AREA>
32.76

> <JCHEM_REFRACTIVITY>
49.788599999999995

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.35e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S)-6-methyl-2-[(2S)-oxiran-2-yl]hept-5-en-2-ol

> <JCHEM_VEBER_RULE>
1

> <Cannabis Database ID>
CDB000709

> <GENERIC_NAME>
Linalool oxide

$$$$