(-)-Valeranone
CNP0293140.2 · C15H26O · View on COCONUT ↗
Identifiers
| Name | (-)-Valeranone |
|---|
| IUPAC Name | (4~{a}~{S},7~{R},8~{a}~{R})-7-isopropyl-4~{a},8~{a}-dimethyl-decalin-1-one |
|---|
| COCONUT ID | CNP0293140.2 |
|---|
| CAS | 5090-54-0 |
|---|
| InChIKey | HDVXJTYHXDVWQO-SNPRPXQTSA-N |
|---|
| 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/t12-,14+,15+/m1/s1 |
|---|
| SMILES | CC(C)[C@@H]1CC[C@]2(C)CCCC(=O)[C@]2(C)C1 |
|---|
Properties
| Molecular Formula | C15H26O |
|---|
| Molecular Weight | 222.37 |
|---|
| Exact Mass | 222.19837 |
|---|
| Log P (ALogP) | 4.21 |
|---|
| TPSA | 17.07 |
|---|
| H-Bond Donors / Acceptors | 0 / 1 |
|---|
| Rotatable Bonds | 1 |
|---|
| Lipinski's Rule of 5 Violations | 0 |
|---|
| QED Drug-likeness | 0.65 |
|---|
| NP-likeness | 2.16 |
|---|
Classification
| NP Pathway | Terpenoids |
|---|
| NP Superclass | Sesquiterpenoids |
|---|
| NP Class | Valerane sesquiterpenoids |
|---|
| Chemical Superclass | Lipids and lipid-like molecules |
|---|
| Chemical Class | Prenol lipids |
|---|
| Chemical Subclass | Sesquiterpenoids |
|---|
Reported in GR-MAPs Plants
Data from COCONUT (COlleCtion of Open Natural prodUcTs), released under CC0. Chandrasekhar V. et al. COCONUT 2.0: a comprehensive overhaul and curation of the collection of open natural products database. Nucleic Acids Research (2024), doi:10.1093/nar/gkae1063. COCONUT release 2026-10.
