Linalool oxide (trans-pyran)
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
Structure for Linalool oxide (trans-pyran)
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
External Links
- PubChem
- 6428300
- Chemistry Dashboard
- DTXSID20146499
- PeakForestCompound
- 000054
Taxonomy as Food Phytochemical
- Family
- Terpenoids
- Class
- Monoterpenoids
- Sub-class
- Not Available
Spectra from Phytohub
| Spectrum Type | Instrument Type | Ion Mode | Collision Energy Level | View | Peaks | |
|---|---|---|---|---|---|---|
Food Sources
| Name | Group | |||
|---|---|---|---|---|
| Grape | Fruit, Berries | Publications | Show | |
| Grape wine | Beverages, Alcoholic | Publications | Show |
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