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COCONUT Compound
(1R,4S,5S,9S)-5-hydroxy-4,11,11-trimethyl-8-methylidenebicyclo[7.2.0]undecan-3-one
CNP0226413.1 · C15H24O2 · View on COCONUT ↗
2D Structure
Identifiers
| Name | (1R,4S,5S,9S)-5-hydroxy-4,11,11-trimethyl-8-methylidenebicyclo[7.2.0]undecan-3-one |
|---|---|
| IUPAC Name | (1~{R},4~{S},5~{S},9~{S})-5-hydroxy-4,11,11-trimethyl-8-methylene-bicyclo[7.2.0]undecan-3-one |
| COCONUT ID | CNP0226413.1 |
| InChIKey | QCTCLSCIOSFPNY-LOWDOPEQSA-N |
| InChI | InChI=1S/C15H24O2/c1-9-5-6-13(16)10(2)14(17)7-12-11(9)8-15(12,3)4/h10-13,16H,1,5-8H2,2-4H3/t10-,11+,12+,13-/m0/s1 |
| SMILES | C=C1CC[C@H](O)[C@H](C)C(=O)C[C@@H]2[C@@H]1CC2(C)C |
Properties
| Molecular Formula | C15H24O2 |
|---|---|
| Molecular Weight | 236.35 |
| Exact Mass | 236.17763 |
| Log P (ALogP) | 2.95 |
| TPSA | 37.30 |
| H-Bond Donors / Acceptors | 1 / 2 |
| Rotatable Bonds | 0 |
| Lipinski's Rule of 5 Violations | 0 |
| QED Drug-likeness | 0.66 |
| NP-likeness | 3.20 |
Classification
| NP Pathway | Terpenoids |
|---|---|
| NP Superclass | Sesquiterpenoids |
| NP Class | Caryophyllane sesquiterpenoids |
| Chemical Superclass | Lipids and lipid-like molecules |
| Chemical Class | Prenol lipids |
| Chemical Subclass | Sesquiterpenoids |
Reported in GR-MAPs Plants
| Syringa pinnatifolia | as “Syringa pinnatifolia” in COCONUT |
|---|
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.