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COCONUT Compound
(1~{S},2~{S},5~{S},7~{S},8~{S})-2,6,6,7-tetramethyltricyclo[5.2.2.0^{1,5}]undecan-8-ol
CNP0220822.2 · C15H26O · View on COCONUT ↗
2D Structure
Identifiers
| IUPAC Name | (1~{S},2~{S},5~{S},7~{S},8~{S})-2,6,6,7-tetramethyltricyclo[5.2.2.0^{1,5}]undecan-8-ol |
|---|---|
| COCONUT ID | CNP0220822.2 |
| InChIKey | CSTOJISGDOIIDQ-OEMOEHNSSA-N |
| InChI | InChI=1S/C15H26O/c1-10-5-6-11-13(2,3)14(4)7-8-15(10,11)9-12(14)16/h10-12,16H,5-9H2,1-4H3/t10-,11+,12-,14+,15-/m0/s1 |
| SMILES | C[C@H]1CC[C@@H]2C(C)(C)[C@]3(C)CC[C@@]21C[C@@H]3O |
Properties
| Molecular Formula | C15H26O |
|---|---|
| Molecular Weight | 222.37 |
| Exact Mass | 222.19837 |
| Log P (ALogP) | 3.61 |
| TPSA | 20.23 |
| H-Bond Donors / Acceptors | 1 / 1 |
| Rotatable Bonds | 0 |
| Lipinski's Rule of 5 Violations | 0 |
| QED Drug-likeness | 0.66 |
| NP-likeness | 3.16 |
Classification
| NP Pathway | Terpenoids |
|---|---|
| NP Superclass | Sesquiterpenoids |
| NP Class | Cedrane and Isocedrane sesquiterpenoids |
| Chemical Superclass | Organic oxygen compounds |
| Chemical Class | Organooxygen compounds |
| Chemical Subclass | Alcohols and polyols |
Reported in GR-MAPs Plants
| Chrysopogon zizanioides | as “Vetiveria zizanioides” in COCONUT |
|---|---|
| Acorus calamus | as “Acorus calamus” 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.