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COCONUT Compound
(3R,3aS,6E,9aR)-3-hydroxy-3,9,9-trimethyl-2-oxo-1,3a,4,5,8,9a-hexahydrocyclopenta[8]annulene-6-carbaldehyde
CNP0593579.2 · C15H22O3 · View on COCONUT ↗
2D Structure
Identifiers
| Name | (3R,3aS,6E,9aR)-3-hydroxy-3,9,9-trimethyl-2-oxo-1,3a,4,5,8,9a-hexahydrocyclopenta[8]annulene-6-carbaldehyde |
|---|---|
| IUPAC Name | (3~{R},3~{a}~{S},6~{E},9~{a}~{R})-3-hydroxy-3,9,9-trimethyl-2-oxo-1,3~{a},4,5,8,9~{a}-hexahydrocyclopenta[8]annulene-6-carbaldehyde |
| COCONUT ID | CNP0593579.2 |
| InChIKey | KCLNAHNDEZGIGH-LGNUGQMXSA-N |
| InChI | InChI=1S/C15H22O3/c1-14(2)7-6-10(9-16)4-5-11-12(14)8-13(17)15(11,3)18/h6,9,11-12,18H,4-5,7-8H2,1-3H3/b10-6+/t11-,12+,15+/m0/s1 |
| SMILES | CC1(C)C/C=C(/C=O)CC[C@H]2[C@H]1CC(=O)[C@]2(C)O |
Properties
| Molecular Formula | C15H22O3 |
|---|---|
| Molecular Weight | 250.34 |
| Exact Mass | 250.15689 |
| Log P (ALogP) | 2.28 |
| TPSA | 54.37 |
| H-Bond Donors / Acceptors | 1 / 3 |
| Rotatable Bonds | 1 |
| Lipinski's Rule of 5 Violations | 0 |
| QED Drug-likeness | 0.73 |
| NP-likeness | 2.64 |
Classification
| NP Pathway | Terpenoids |
|---|---|
| NP Superclass | Sesquiterpenoids |
| NP Class | Bicyclogermacrane sesquiterpenoids |
| Chemical Superclass | Organic oxygen compounds |
| Chemical Class | Organooxygen compounds |
| Chemical Subclass | Carbonyl compounds |
Reported in GR-MAPs Plants
| Syringa pinnatifolia | as “Syringa pinnatifolia” in COCONUT |
|---|
References (1)
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.