Linalool oxide (trans-pyran)
  Mrv2104 06072104182D          
  Mrv0541 01161310232D          
 13 13  0  0  0  0            999 V2000
   -1.6541    0.2234    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6541   -0.6016    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3686   -1.0141    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.0831   -0.6016    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0831    0.2234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3686    0.6359    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.8296   -0.6304    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2169   -1.3012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7559    1.3643    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3187    2.0640    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3686   -1.8391    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0831   -2.2516    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9813    1.3643    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  6  1  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
  2  7  1  0  0  0  0
  2  8  1  0  0  0  0
  6  9  1  6  0  0  0
  9 10  2  0  0  0  0
  3 11  1  1  0  0  0
 11 12  1  0  0  0  0
  6 13  1  1  0  0  0
M  END
> <DATABASE_ID>
PHUB000061

> <DATABASE_NAME>
phytohub

> <SMILES>
[H]O[C@H]1CC[C@@](C)(OC1(C)C)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-CSEYRULYNA-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>
19.40922108096057

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(3S,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_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>
49.04409999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.58e+00 g/l

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

> <JCHEM_VEBER_RULE>
1

$$$$