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COCONUT Compound
(1~{R},3~{R},6~{S},7~{S},8~{S})-3-hydroxy-2,2,6,8-tetramethyl-tricyclo[5.3.1.0^{3,8}]undecan-10-one
CNP0306176.1 · C15H24O2 · View on COCONUT ↗
2D Structure
Identifiers
| IUPAC Name | (1~{R},3~{R},6~{S},7~{S},8~{S})-3-hydroxy-2,2,6,8-tetramethyl-tricyclo[5.3.1.0^{3,8}]undecan-10-one |
|---|---|
| COCONUT ID | CNP0306176.1 |
| InChIKey | XLZVKKAUANEKGL-UQXKVLDMSA-N |
| InChI | InChI=1S/C15H24O2/c1-9-5-6-15(17)13(2,3)11-7-10(9)14(15,4)8-12(11)16/h9-11,17H,5-8H2,1-4H3/t9-,10-,11-,14-,15+/m0/s1 |
| SMILES | C[C@H]1CC[C@@]2(O)C(C)(C)[C@H]3C[C@@H]1[C@]2(C)CC3=O |
Properties
| Molecular Formula | C15H24O2 |
|---|---|
| Molecular Weight | 236.35 |
| Exact Mass | 236.17763 |
| Log P (ALogP) | 2.79 |
| TPSA | 37.30 |
| H-Bond Donors / Acceptors | 1 / 2 |
| Rotatable Bonds | 0 |
| Lipinski's Rule of 5 Violations | 0 |
| QED Drug-likeness | 0.70 |
| NP-likeness | 2.68 |
Classification
| NP Pathway | Terpenoids |
|---|---|
| NP Superclass | Sesquiterpenoids |
| NP Class | Patchoulane sesquiterpenoids |
| Chemical Superclass | Organic oxygen compounds |
| Chemical Class | Organooxygen compounds |
| Chemical Subclass | Alcohols and polyols |
Reported in GR-MAPs Plants
| Valeriana jatamansi | as “Valeriana jatamansi” 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.