Identification

PhytoHub ID
PHUB000058
Name
Linalool oxide (cis-pyran)
Systematic Name
Not Available
Synonyms
  • cis-5-hydroxy-2,6,6-trimethyl-2-vinyltetrahydropyran
CAS Number
Not Available
Average Mass
170.252
Monoisotopic Mass
170.13067982
Chemical Formula
C10H18O2
IUPAC Name
(3S,6S)-6-ethenyl-2,2,6-trimethyloxan-3-ol
InChI Key
BCTBAGTXFYWYMW-MNLQIPBYNA-N
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
SMILES
CC1(C)O[[email protected]@](C)(CC[[email protected]@H]1O)C=C
Structure

Calculated Properties

Solubility (ALOGPS)
1.58e+00 g/l
LogS (ALOGPS)
-2.03
LogP (ALOGPS)
1.68
Hydrogen Acceptors
2
Hydrogen Donors
1
Rotatable Bond Count
1
Polar Surface Area
29.46
Refractivity
49.0441
Polarizability
19.46665805735114
Formal Charge
0
Physiological Charge
0
pKa (strongest basic)
-3.23432994340745
pKa (strongest acidic)
14.004275392301212
Number of Rings
1
Rule of Five
Yes
Bioavailability
Yes
Ghose Filter
Yes
Veber's Rule
Yes
MDDR-like Rule
No

Taxonomy as Precursor

Family
Terpenoids
Class
Monoterpenoids
Sub-class
Not Available

Spectra

Record IDSourceDescriptionView
JP008388MassBankEI-B Spectrum - -, [M]+*View Spectra
JP010696MassBankEI-B Spectrum - -, [M]+*View Spectra

Food Sources

NameGroup
GrapeFruit, Berries PublicationsShow
Grape wineBeverages, Alcoholic PublicationsShow

Food Sources of its Precursor(s)

No food source information available of its precursor(s)

Metabolism

No metabolism information available

Inter-Individual Variations Metabolism

No inter-individual variations available

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