Mrv1652303192001293D          

 12 12  0  0  0  0            999 V2000
   -2.4167    1.2510    1.8288 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9127   -0.0162   -1.1747 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8557    0.9433    0.8224 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4988   -1.2519   -0.2959 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8520    0.0905    1.6315 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0346    0.1129   -1.5060 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1310    0.7287   -0.6603 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6448   -0.7863   -0.5374 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.9743   -0.2727   -0.0482 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.3915   -0.3989    0.3033 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.5285   -1.2922    0.7482 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2182   -1.0848    0.4816 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  2  0  0  0  0
  2  9  1  0  0  0  0
  3  9  1  0  0  0  0
 10  4  1  6  0  0  0
  5 10  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  7 10  1  0  0  0  0
  8  9  1  1  0  0  0
  8 12  1  0  0  0  0
  9 11  1  0  0  0  0
 10 12  1  0  0  0  0
M  END
> <DATABASE_ID>
CDB000293

> <DATABASE_NAME>
CDB

> <SMILES>
CC(C)(O)[C@@H]1CC[C@@](C)(O1)C=C

> <INCHI_IDENTIFIER>
InChI=1S/C10H18O2/c1-5-10(4)7-6-8(12-10)9(2,3)11/h5,8,11H,1,6-7H2,2-4H3/t8-,10-/m0/s1

> <INCHI_KEY>
BRHDDEIRQPDPMG-WPRPVWTQSA-N

> <FORMULA>
C10H18O2

> <MOLECULAR_WEIGHT>
170.252

> <EXACT_MASS>
170.13067982

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
30

> <JCHEM_AVERAGE_POLARIZABILITY>
19.466258150533605

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-[(2S,5R)-5-ethenyl-5-methyloxolan-2-yl]propan-2-ol

> <ALOGPS_LOGP>
1.51

> <JCHEM_LOGP>
1.6687572143333338

> <ALOGPS_LOGS>
-2.05

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.32453426188476

> <JCHEM_PKA_STRONGEST_BASIC>
-3.0942487138516057

> <JCHEM_POLAR_SURFACE_AREA>
29.46

> <JCHEM_REFRACTIVITY>
49.0441

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.50e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-[(2S,5R)-5-ethenyl-5-methyloxolan-2-yl]propan-2-ol

> <JCHEM_VEBER_RULE>
1

> <Cannabis Database ID>
CDB000293

> <GENERIC_NAME>
(±)-cis-Linalyl oxide

$$$$