Mrv0541 02241222002D          

 12 12  0  0  0  0            999 V2000
   14.8795   -0.3536    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.1650   -0.7661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1650   -1.5911    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   14.8795   -2.0036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5939   -1.5911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5939   -0.7661    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.4505   -2.0036    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.4505   -0.3536    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3084   -0.3536    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3084    0.4714    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4547   -0.9540    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4295   -0.9451    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  3  7  1  1  0  0  0
  8  2  1  0  0  0  0
  2  1  1  0  0  0  0
  1  6  1  0  0  0  0
  6  9  1  0  0  0  0
  9 10  2  0  0  0  0
  6 11  1  6  0  0  0
  2 12  1  0  0  0  0
M  END
> <DATABASE_ID>
FDB021838

> <DATABASE_NAME>
foodb

> <SMILES>
CC1(C)O[C@](C)(CC[C@H]1O)C=C

> <INCHI_IDENTIFIER>
InChI=1S/C10H18O2/c1-5-10(4)7-6-8(11)9(2,3)12-10/h5,8,11H,1,6-7H2,2-4H3/t8-,10+/m1/s1

> <INCHI_KEY>
BCTBAGTXFYWYMW-SCZZXKLOSA-N

> <FORMULA>
C10H18O2

> <MOLECULAR_WEIGHT>
170.2487

> <EXACT_MASS>
170.13067982

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
19.380658254325887

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(3R,6R)-6-ethenyl-2,2,6-trimethyloxan-3-ol

> <ALOGPS_LOGP>
1.68

> <JCHEM_LOGP>
1.6687572143333338

> <ALOGPS_LOGS>
-2.03

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.004275392301214

> <JCHEM_PKA_STRONGEST_BASIC>
-3.2343299434074497

> <JCHEM_POLAR_SURFACE_AREA>
29.46

> <JCHEM_REFRACTIVITY>
49.0441

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.58e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(3R,6R)-6-ethenyl-2,2,6-trimethyloxan-3-ol

> <JCHEM_VEBER_RULE>
1

> <FOODB_ID>
FDB021838

> <GENERIC_NAME>
(+)-cis-Linalool 3,7-oxide

$$$$