l-alpha-Fenchone
| Molecular & Flavor Profile | |
|---|---|
| Common name: | l-alpha-Fenchone |
| IUPAC name: | (1S,4R)-2,2,4-trimethylbicyclo[2.2.1]heptan-3-one |
| SMILES: | CC1(C2CCC(C2)(C1=O)C)C |
| CAS: | 1195-79-5, 7787-20-4 |
| Flavor Profile: | earthy, woody, herbal, camphor |
| FEMA Flavor Profile: | Floral |
| FEMA Number: | 4519 |
| Taste: | Not Available |
| Odor: | Not Available |
| Functional Groups: | carbonyl compound, ketone |
Physicochemical Properties
- Molecular weight: 152.237 g/mol
- HBD count: 0
- HBA count: 1
- Number of rotatable bonds: 0
- Complexity: 217.0
- Topological Polor Surface Area: 17.1 A^2
- Monoisotopic Mass: 152.12 g/mol
- Exact Mass: 152.12 g/mol
- XlogP: 2.3
- 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/C10H16O/c1-9(2)7-4-5-10(3,6-7)8(9)11/h7H,4-6H2,1-3H3/t7-,10+/m0/s1
- Volume 3D: 130.2
Nomenclature
- Common name: l-alpha-Fenchone
- IUPAC name: (1S,4R)-2,2,4-trimethylbicyclo[2.2.1]heptan-3-one
- CAS numbers: 1195-79-5, 7787-20-4
- SMILES: CC1(C2CCC(C2)(C1=O)C)C
- InChI: InChI=1S/C10H16O/c1-9(2)7-4-5-10(3,6-7)8(9)11/h7H,4-6H2,1-3H3/t7-,10+/m0/s1
Natural Occurence
- Occurrence summary: Naturally occurring; Reported in 1 FlavorDB source entity
- Source entity count: 1
- Representative sources: Nigella Seed
Composition
- Molecular formula: C10H16O
- Molecular composition: C: 0.789, H: 0.106, O: 0.105
- Number of atoms: 11
ADMET Properties
- ADMET Solubility: -3.508
- ADMET Solubility Level: 3.0
- ADMET BBB: 0.344
- ADMET BBB Level: 1.0
- ADMET EXT Hepatotoxic: -3.5504800000000003
- ADMET EXT Hepatotoxic prediction md: True
- ADMET EXT Hepatotoxic applicability: All properties and OPS components are within expected ranges.
- ADMET EXT Hepatotoxic applicability md: 7.66793
- ADMET EXT Hepatotoxic applicability mdpvalue: 0.951894
- ADMET Absorption Level: 0.0
- ADMET EXT PPB: -1.07903
- ADMET EXT PPB prediction: True
- ADMET EXT PPB applicability: All properties and OPS components are within expected ranges.
- ADMET EXT PPB applicability md: 7.2679800000000006
- ADMET EXT PPB applicability mdpvalue: 1.0
- ADMET unknown AlogP98: 0.0
- ADMET AlogP98: 2.497
- ADMET PSA 2D: 17.3
2D/3D Properties
- Number of atoms: 11
- Molecular formula: C10H16O
- Molecular composition: C: 0.789, H: 0.106, O: 0.105
- Molecular mass: 152.12 g/mol
- Energy: 31.15 Kcal/M
- AlogP: 2.497
- LogD: 2.497
- Molecular Solubilty: -2.412
- 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: 2
- Surface area(SA): 182.12 A^2
- Molecular SASA(Solvent accessible SA): 305.688 A^2
- Radius of gyration: 1.27719 A
- Molecular 3D SASA: 303.394 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.