linalool oxide (cis-anhydrofuran)
precursor
Showing entry for linalool oxide (cis-anhydrofuran)
Identification
- PhytoHub ID
- PHUB000056
- Name
- linalool oxide (cis-anhydrofuran)
- Systematic Name
- Not Available
- Synonyms
- cis-5-isopropenyl-2-methyl-2-vinyl-tetrahydrofuran
- CAS Number
- Not Available
- Average Mass
- 166.264
- Monoisotopic Mass
- 166.1357652
- Chemical Formula
- C11H18O
- IUPAC Name
- (2S,5R)-2-ethenyl-2,5-dimethyl-5-(prop-1-en-2-yl)oxolane
- InChI Key
- WHAUGOYPBNDJOT-GHMZBOCLSA-N
- InChI Identifier
InChI=1S/C11H18O/c1-6-10(4)7-8-11(5,12-10)9(2)3/h6H,1-2,7-8H2,3-5H3/t10-,11-/m1/s1
- SMILES
CC(=C)[C@@]1(C)CC[C@](C)(O1)C=C
- Structure
Structure for linalool oxide (cis-anhydrofuran)
Calculated Properties
- Solubility (ALOGPS)
- 7.48e-02 g/l
- LogS (ALOGPS)
- -3.35
- LogP (ALOGPS)
- 3.58
- Hydrogen Acceptors
- 1
- Hydrogen Donors
- 0
- Rotatable Bond Count
- 2
- Polar Surface Area
- 9.23
- Refractivity
- 51.7777
- Polarizability
- 19.730934952934597
- Formal Charge
- 0
- Physiological Charge
- 0
- pKa (strongest basic)
- -4.2625778493078865
- pKa (strongest acidic)
- Not Available
- Number of Rings
- 1
- Rule of Five
- Yes
- Bioavailability
- Yes
- Ghose Filter
- Yes
- Veber's Rule
- Yes
- MDDR-like Rule
- No
External Links
No external links
Taxonomy as Food Phytochemical
- Family
- Terpenoids
- Class
- Monoterpenoids
- Sub-class
- Not Available
Spectra from Online Resources
| Record ID | Source | Description | View |
|---|---|---|---|
| JP006685 | MassBank | EI-B Spectrum - -, [M]+* | View Spectra |
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