Rose oxide (cis)
precursor
Showing entry for Rose oxide (cis)
Identification
- PhytoHub ID
- PHUB000081
- Name
- Rose oxide (cis)
- Systematic Name
- Not Available
- Synonyms
- Not Available
- CAS Number
- Not Available
- Average Mass
- 154.253
- Monoisotopic Mass
- 154.1357652
- Chemical Formula
- C10H18O
- IUPAC Name
- (2S,4R)-4-methyl-2-(2-methylprop-1-en-1-yl)oxane
- InChI Key
- CZCBTSFUTPZVKJ-NXEZZACHSA-N
- InChI Identifier
InChI=1S/C10H18O/c1-8(2)6-10-7-9(3)4-5-11-10/h6,9-10H,4-5,7H2,1-3H3/t9-,10-/m1/s1
- SMILES
C[C@@H]1CCO[C@@H](C1)C=C(C)C
- Structure
Structure for Rose oxide (cis)
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
- 48.491499999999995
- Polarizability
- 19.36395408919362
- 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
External Links
- ChEBI
- 90100
- ChEBI
- 90098
- PubChem
- 1712087
- Chemistry Dashboard
- DTXSID6051980
- MetaboLights
- MTBLC90098
- PeakForestCompound
- 000074
Taxonomy as Food Phytochemical
- Family
- Terpenoids
- Class
- Monoterpenoids
- Sub-class
- Not Available
Classyfire Taxonomy
- Kingdom Name
- Organic compounds
- Class
- Oxanes
- Super-class
- Organoheterocyclic compounds
- Sub-class
- Not Available
- Direct Parent Name
- Oxanes
- Alternative Parent Names
- ["Dialkyl ethers", "Hydrocarbon derivatives", "Oxacyclic compounds"]
- External Descriptor Annotations
- Not Available
- Substituent Names
- ["Aliphatic heteromonocyclic compound", "Dialkyl ether", "Ether", "Hydrocarbon derivative", "Organic oxygen compound", "Organooxygen compound", "Oxacycle", "Oxane"]
Spectra from Phytohub
| Spectrum Type | Instrument Type | Technology | Ion Mode | Collision Energy | View | |
|---|---|---|---|---|---|---|
| Predicted GC-MS | GC-MS | Predicted by CFMID-EI, energy0 | Positive | Not Available | View Spectrum | |
| Predicted LC-MS/MS | Not Available | Predicted by CFM-ID | Positive | 10V | View Spectrum | |
| Predicted LC-MS/MS | Not Available | Predicted by CFM-ID | Positive | 20V | View Spectrum | |
| Predicted LC-MS/MS | Not Available | Predicted by CFM-ID | Positive | 40V | View Spectrum | |
| Predicted LC-MS/MS | Not Available | Predicted by CFM-ID | Negative | 10V | View Spectrum | |
| Predicted LC-MS/MS | Not Available | Predicted by CFM-ID | Negative | 20V | View Spectrum | |
| Predicted LC-MS/MS | Not Available | Predicted by CFM-ID | Negative | 40V | View Spectrum |
Food Sources
| Name | Group | |||
|---|---|---|---|---|
| Grape | Fruit, Berries | Publications | Show | |
| Grape wine | Beverages, Alcoholic | Publications | Show | |
| Lichee | Fruit, Tropical fruits | 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