4-[2-[(1~{R},4~{a}~{R},8~{a}~{S})-8~{a}-methyl-2,5-dimethylene-3,4,4~{a},8-tetrahydro-1~{H}-naphthalen-1-yl]ethyl]-2~{H}-furan-5-one
CNP0420554.1 · C19H24O2 · View on COCONUT ↗
Identifiers
| IUPAC Name | 4-[2-[(1~{R},4~{a}~{R},8~{a}~{S})-8~{a}-methyl-2,5-dimethylene-3,4,4~{a},8-tetrahydro-1~{H}-naphthalen-1-yl]ethyl]-2~{H}-furan-5-one |
|---|
| COCONUT ID | CNP0420554.1 |
|---|
| InChIKey | RJSYFGBLQXZPPE-ZHALLVOQSA-N |
|---|
| InChI | InChI=1S/C19H24O2/c1-13-5-4-11-19(3)16(13)8-6-14(2)17(19)9-7-15-10-12-21-18(15)20/h4-5,10,16-17H,1-2,6-9,11-12H2,3H3/t16-,17-,19-/m1/s1 |
|---|
| SMILES | C=C1C=CC[C@]2(C)[C@@H]1CCC(=C)[C@H]2CCC1=CCOC1=O |
|---|
Properties
| Molecular Formula | C19H24O2 |
|---|
| Molecular Weight | 284.40 |
|---|
| Exact Mass | 284.17763 |
|---|
| Log P (ALogP) | 4.35 |
|---|
| TPSA | 26.30 |
|---|
| H-Bond Donors / Acceptors | 0 / 2 |
|---|
| Rotatable Bonds | 3 |
|---|
| Lipinski's Rule of 5 Violations | 0 |
|---|
| QED Drug-likeness | 0.57 |
|---|
| NP-likeness | 3.88 |
|---|
Classification
| NP Pathway | Terpenoids |
|---|
| NP Superclass | Sesquiterpenoids |
|---|
| NP Class | |
|---|
| Chemical Superclass | Lipids and lipid-like molecules |
|---|
| Chemical Class | Prenol lipids |
|---|
| Chemical Subclass | Terpene lactones |
|---|
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.
