Linalool oxide (cis-pyran)
precursor
Showing entry for Linalool oxide (cis-pyran)
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-WCBMZHEXSA-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
CC1(C)O[C@@](C)(CC[C@@H]1O)C=C
- Structure
Structure for Linalool oxide (cis-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
- 49.0441
- 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 Food Phytochemical
- Family
- Terpenoids
- Class
- Monoterpenoids
- Sub-class
- Not Available
Spectra from Online Resources
| Record ID | Source | Description | View |
|---|---|---|---|
| JP008388 | MassBank | EI-B Spectrum - -, [M]+* | View Spectra |
| JP010696 | MassBank | EI-B Spectrum - -, [M]+* | View Spectra |
Spectra from Phytohub
|
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