trans-Rose oxide
| Molecular & Flavor Profile | |
|---|---|
| Common name: | trans-Rose oxide |
| IUPAC name: | (2R,4R)-4-methyl-2-(2-methylprop-1-enyl)oxane |
| SMILES: | CC1CCOC(C1)C=C(C)C |
| CAS: | 5258-11-7, 876-18-6 |
| Flavor Profile: | Not Available |
| FEMA Flavor Profile: | Not Available |
| FEMA Number: | Not Available |
| Taste: | Not Available |
| Odor: | Not Available |
| Functional Groups: | ether, dialkyl ether, alkene, heterocyclic compound |
External IDs
| PubChem ID: | 7093102 |
|---|---|
| FooDB ID: | NA |
| SuperSweet ID: | NA |
| BitterDB ID: | NA |
Entities that contain trans-Rose oxide
- Origin of this compound is unknown
Physicochemical Properties
- Molecular weight: 154.253 g/mol
- HBD count: 0
- HBA count: 1
- Number of rotatable bonds: 1
- Complexity: 145.0
- Topological Polor Surface Area: 9.2 A^2
- Monoisotopic Mass: 154.136 g/mol
- Exact Mass: 154.136 g/mol
- XlogP: 2.9
- Charge: 0 C(coulomb)
- Heavy Atom Count: 11
- Atom Stereocenter Count: 2
- Defined Atom Stereocenter Count: 2
- Undefined Atom Stereocenter Count: 0
- Bond Stereocenter Count: 0
- Defined Bond Stereocenter Count: 0
- Undefined Bond Stereocenter Count: 0
- Isotope Atom Count: 0
- Covalently Bonded Unit Count: 1
- InChI: 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
- Volume 3D: 134.5
Nomenclature
- Common name: trans-Rose oxide
- IUPAC name: (2R,4R)-4-methyl-2-(2-methylprop-1-enyl)oxane
- CAS numbers: 5258-11-7, 876-18-6
- SMILES: CC1CCOC(C1)C=C(C)C
- InChI: 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
Description
- Functional groups: ether, dialkyl ether, alkene, heterocyclic compound
- Bitter compound: No
Natural Occurence
- Occurrence summary: No curated occurrence record
- Source entity count: 0
Composition
- Molecular formula: C10H18O
- Molecular composition: C: 0.779, H: 0.118, O: 0.104
- Number of atoms: 11
ADMET Properties
- ADMET Solubility: -3.225
- ADMET Solubility Level: 3.0
- ADMET BBB: 0.5429999999999999
- ADMET BBB Level: 1.0
- ADMET EXT Hepatotoxic: -7.39116
- ADMET EXT Hepatotoxic prediction md: False
- ADMET EXT Hepatotoxic applicability: All properties and OPS components are within expected ranges.
- ADMET EXT Hepatotoxic applicability md: 11.08
- ADMET EXT Hepatotoxic applicability mdpvalue: 0.00479062
- ADMET Absorption Level: 0.0
- ADMET EXT PPB: 0.36485700000000004
- ADMET EXT PPB prediction: True
- ADMET EXT PPB applicability: All properties and OPS components are within expected ranges.
- ADMET EXT PPB applicability md: 11.3393
- ADMET EXT PPB applicability mdpvalue: 0.317781
- ADMET unknown AlogP98: 0.0
- ADMET AlogP98: 2.713
- ADMET PSA 2D: 8.93
2D/3D Properties
- Number of atoms: 11
- Molecular formula: C10H18O
- Molecular composition: C: 0.779, H: 0.118, O: 0.104
- Molecular mass: 154.136 g/mol
- Energy: 1.4 Kcal/M
- AlogP: 2.713
- LogD: 2.713
- Molecular Solubilty: -2.3080000000000003
- Number of aromatic bonds: 0
- Number of aromatic rings: 0
- Number of H acceptor: 1
- Number of H acceptor lipinski: 1
- Number of H donor: 0
- Number of H donor lipinski: 0
- Number of H bonds: 0
- Number of rings: 1
- Surface area(SA): 193.09 A^2
- Molecular SASA(Solvent accessible SA): 355.464 A^2
- Radius of gyration: 1.62517 A
- Molecular 3D SASA: 326.093 A^2
Details of "Molecular & Flavor Profile" and physicochemical properties were obtained from PubChem Substance & Compound Databases, FooDB, Flavornet, SuperSweet, and BitterDB. 2D/3D and ADMET properties were obtained with Discovery Studio.