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COCONUT Compound
[(1~{R},3~{R},6~{S},7~{S},8~{S},10~{S})-3-hydroxy-2,2,6,8-tetramethyl-10-tricyclo[5.3.1.0^{3,8}]undecanyl] acetate
CNP0391969.1 · C17H28O3 · View on COCONUT ↗
2D Structure
Identifiers
| IUPAC Name | [(1~{R},3~{R},6~{S},7~{S},8~{S},10~{S})-3-hydroxy-2,2,6,8-tetramethyl-10-tricyclo[5.3.1.0^{3,8}]undecanyl] acetate |
|---|---|
| COCONUT ID | CNP0391969.1 |
| InChIKey | RAPAFGOPSFDECW-CKQPZERJSA-N |
| InChI | InChI=1S/C17H28O3/c1-10-6-7-17(19)15(3,4)13-8-12(10)16(17,5)9-14(13)20-11(2)18/h10,12-14,19H,6-9H2,1-5H3/t10-,12-,13-,14-,16-,17+/m0/s1 |
| SMILES | CC(=O)O[C@H]1C[C@@]2(C)[C@H]3C[C@@H]1C(C)(C)[C@]2(O)CC[C@@H]3C |
Properties
| Molecular Formula | C17H28O3 |
|---|---|
| Molecular Weight | 280.41 |
| Exact Mass | 280.20384 |
| Log P (ALogP) | 3.15 |
| TPSA | 46.53 |
| H-Bond Donors / Acceptors | 1 / 3 |
| Rotatable Bonds | 1 |
| Lipinski's Rule of 5 Violations | 0 |
| QED Drug-likeness | 0.75 |
| NP-likeness | 2.74 |
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.