4a,8a-dimethyl-7-propan-2-yl-3,4,5,6,7,8-hexahydro-2H-naphthalen-1-one
PubChem CID: 527498
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| Compound Synonyms | 4a,8a-dimethyl-7-propan-2-yl-3,4,5,6,7,8-hexahydro-2H-naphthalen-1-one, 1(2H)-Naphthalenone, octahydro-7alpha-isopropyl-4abeta,8abeta-dimethyl-, (+)-, 1(2H)-Naphthalenone, octahydro-7.alpha.-isopropyl-4a.beta.,8a.beta.-dimethyl-, (+)-, 1(2H)-Naphthalenone, octahydro-4a,8a-dimethyl-7-(1-methylethyl)-, [4aR-(4a.alpha.,7.beta.,8a.alpha.)]-, 7-ISOPROPYL-4A,8A-DIMETHYL-HEXAHYDRO-2H-NAPHTHALEN-1-ONE, (+)-Valeranone, Valeranone, (+)-, Jatamansone, (+)-, SCHEMBL21359635, AKOS032949890, 7-isopropyl-4a,8a-dimethyloctahydronaphthalen-1(2H)-one, 7-Isopropyl-4a,8a-dimethyloctahydro-1(2H)-naphthalenone #, 7R)-4a,8a-Dimethyl-7-propan-2-yl-3,4,5,6,7,8-hexahydro-2H-naphthalen-1-one |
|---|---|
| Topological Polar Surface Area | 17.1 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 16.0 |
| Description | (-)-valeranone, also known as (-)-jatamansone, is a member of the class of compounds known as sesquiterpenoids. Sesquiterpenoids are terpenes with three consecutive isoprene units (-)-valeranone is practically insoluble (in water) and an extremely weak basic (essentially neutral) compound (based on its pKa). (-)-valeranone can be found in common sage, which makes (-)-valeranone a potential biomarker for the consumption of this food product. |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 294.0 |
| Database Name | cmaup_ingredients;fooddb_chem_all;hmdb_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 4a,8a-dimethyl-7-propan-2-yl-3,4,5,6,7,8-hexahydro-2H-naphthalen-1-one |
| Prediction Hob | 0.0 |
| Class | Prenol lipids |
| Xlogp | 4.4 |
| Superclass | Lipids and lipid-like molecules |
| Subclass | Sesquiterpenoids |
| Molecular Formula | C15H26O |
| Prediction Swissadme | 0.0 |
| Inchi Key | HDVXJTYHXDVWQO-UHFFFAOYSA-N |
| Fcsp3 | 0.9333333333333332 |
| Logs | -4.327 |
| Rotatable Bond Count | 1.0 |
| Logd | 3.949 |
| Synonyms | 7-Isopropyl-4a,8a-dimethyloctahydro-1(2H)-naphthalenone, Jatamansone, Jatamansone, (+)-, Valeranone, (+)-, (-)-Jatamansone, Valeranone |
| Compound Name | 4a,8a-dimethyl-7-propan-2-yl-3,4,5,6,7,8-hexahydro-2H-naphthalen-1-one |
| Kingdom | Organic compounds |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 222.198 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 222.198 |
| Hydrogen Bond Acceptor Count | 1.0 |
| Molecular Weight | 222.37 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 3.0 |
| Total Bond Stereocenter Count | 0.0 |
| Molecular Framework | Aliphatic homopolycyclic compounds |
| Esol | -3.9436063999999993 |
| Inchi | InChI=1S/C15H26O/c1-11(2)12-7-9-14(3)8-5-6-13(16)15(14,4)10-12/h11-12H,5-10H2,1-4H3 |
| Smiles | CC(C)C1CCC2(CCCC(=O)C2(C1)C)C |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 0.0 |
| Taxonomy Direct Parent | Sesquiterpenoids |
- 1. Outgoing r'ship
FOUND_INto/from Nardostachys Jatamansi (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Salvia Officinalis (Plant) Rel Props:Source_db:fooddb_chem_all