cis-Linalool Oxide, pyranoid, ID: C14009713
  Mrv2104 06072104182D          
Copyright by the U.S. Sec. Commerce on behalf of U.S.A. All rights reserved.
 12 12  0  0  0  0            999 V2000
    0.8250    1.5375    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.8250    0.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5371    0.3042    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2490    0.7125    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.2490    1.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5371    1.9542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4084    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1084    1.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0708    0.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6542    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4792    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  6  5  1  0  0  0  0
  2  7  1  0  0  0  0
  2  1  1  0  0  0  0
  2  8  1  0  0  0  0
  1  6  1  0  0  0  0
  1  9  1  1  0  0  0
  3  2  1  0  0  0  0
  4 10  1  6  0  0  0
  4  3  1  0  0  0  0
  4 11  1  1  0  0  0
  5  4  1  0  0  0  0
 11 12  2  0  0  0  0
M  END
> <DATABASE_ID>
PHUB000058

> <DATABASE_NAME>
phytohub

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

> <INCHI_IDENTIFIER>
InChI=1/C10H18O2/c1-5-10(4)7-6-8(11)9(2,3)12-10/h5,8,11H,1,6-7H2,2-4H3/t8-,10+/s2

> <INCHI_KEY>
BCTBAGTXFYWYMW-MNLQIPBYNA-N

> <FORMULA>
C10H18O2

> <MOLECULAR_WEIGHT>
170.252

> <EXACT_MASS>
170.13067982

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
30

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-9.896003019957634e-08

> <JCHEM_AVERAGE_POLARIZABILITY>
19.46665805735114

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(3S,6S)-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_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.004275392301212

> <JCHEM_PKA_STRONGEST_BASIC>
-3.23432994340745

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

> <JCHEM_VEBER_RULE>
1

$$$$