precursor

Showing entry for Linalool oxide (trans-pyran)

Identification

PhytoHub ID
PHUB000061
Name
Linalool oxide (trans-pyran)
Systematic Name
Not Available
Synonyms
  • trans-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,6R)-6-ethenyl-2,2,6-trimethyloxan-3-ol
InChI Key
BCTBAGTXFYWYMW-WPRPVWTQSA-N
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-/m0/s1
SMILES
[H]O[C@H]1CC[C@@](C)(OC1(C)C)C=C
Structure
Similar Structures

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
49.04409999999999
Polarizability
19.40922108096057
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 Food Phytochemical

Family
Terpenoids
Class
Monoterpenoids
Sub-class
Not Available

Spectra from Online Resources

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

Spectra from Phytohub

Spectrum TypeDescriptionSplash KeyDeposition DateView

Food Sources

NameGroup
GrapeFruit, Berries PublicationsShow
Grape wineBeverages, Alcoholic PublicationsShow

Role as Biomarker of intake

No roles as Biomarker of intake found

Metabolism

No metabolism information available

Inter-Individual Variations in Metabolism

No data on inter-individual variations available

Back