Rose oxide (trans)
precursor
Showing entry for Rose oxide (trans)
Identification
- PhytoHub ID
- PHUB000082
- Name
- Rose oxide (trans)
- Systematic Name
- Not Available
- Synonyms
- Not Available
- CAS Number
- Not Available
- Average Mass
- 154.253
- Monoisotopic Mass
- 154.1357652
- Chemical Formula
- C10H18O
- IUPAC Name
- (2R,4R)-4-methyl-2-(2-methylprop-1-en-1-yl)oxane
- InChI Key
- CZCBTSFUTPZVKJ-NLJMKPLXNA-N
- InChI Identifier
InChI=1/C10H18O/c1-8(2)6-10-7-9(3)4-5-11-10/h6,9-10H,4-5,7H2,1-3H3/t9-,10+/s2
- SMILES
C[C@@H]1CCO[[email protected]](C1)C=C(C)C
- Structure
Structure for Rose oxide (trans)
Calculated Properties
- Solubility (ALOGPS)
- 3.74e-01 g/l
- LogS (ALOGPS)
- -2.62
- LogP (ALOGPS)
- 3.30
- Hydrogen Acceptors
- 1
- Hydrogen Donors
- 0
- Rotatable Bond Count
- 1
- Polar Surface Area
- 9.23
- Refractivity
- 48.49150000000001
- Polarizability
- 18.98682098301424
- Formal Charge
- 0
- Physiological Charge
- 0
- pKa (strongest basic)
- -4.172092453567934
- pKa (strongest acidic)
- Not Available
- Number of Rings
- 1
- Rule of Five
- Yes
- Bioavailability
- Yes
- Ghose Filter
- No
- 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 |
|---|---|---|---|
| JP000248 | MassBank | EI-B Spectrum - -, [M]+* | View Spectra |
| JP000321 | MassBank | EI-B Spectrum - -, [M]+* | View Spectra |
| JP005799 | MassBank | EI-B Spectrum - -, [M]+* | View Spectra |
| JP006595 | MassBank | EI-B Spectrum - -, [M]+* | View Spectra |
| JP006609 | MassBank | EI-B Spectrum - -, [M]+* | View Spectra |
| JP007383 | MassBank | EI-B Spectrum - -, [M]+* | View Spectra |
| JP007542 | MassBank | EI-B Spectrum - -, [M]+* | View Spectra |
| JP007562 | MassBank | EI-B Spectrum - -, [M]+* | View Spectra |
| JP007933 | MassBank | EI-B Spectrum - -, [M]+* | View Spectra |
| JP008361 | MassBank | EI-B Spectrum - -, [M]+* | View Spectra |
| JP008362 | MassBank | EI-B Spectrum - -, [M]+* | View Spectra |
| JP008386 | 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 Metabolism
No data on inter-individual variations available