×
![]()
COCONUT Compound
35727-45-8
CNP0175157.2 · C15H26O · View on COCONUT ↗
2D Structure
Identifiers
| Name | 35727-45-8 |
|---|---|
| IUPAC Name | (1~{R},2~{S},3~{S},6~{S})-2-isopropenyl-6-isopropyl-3-methyl-3-vinyl-cyclohexanol |
| COCONUT ID | CNP0175157.2 |
| InChIKey | WOULTTPZJDSDEI-GBJTYRQASA-N |
| InChI | InChI=1S/C15H26O/c1-7-15(6)9-8-12(10(2)3)14(16)13(15)11(4)5/h7,10,12-14,16H,1,4,8-9H2,2-3,5-6H3/t12-,13+,14+,15+/m0/s1 |
| SMILES | C=C[C@]1(C)CC[C@@H](C(C)C)[C@@H](O)[C@H]1C(=C)C |
Properties
| Molecular Formula | C15H26O |
|---|---|
| Molecular Weight | 222.37 |
| Exact Mass | 222.19837 |
| Log P (ALogP) | 3.80 |
| TPSA | 20.23 |
| H-Bond Donors / Acceptors | 1 / 1 |
| Rotatable Bonds | 3 |
| Lipinski's Rule of 5 Violations | 0 |
| QED Drug-likeness | 0.72 |
| NP-likeness | 2.67 |
Classification
| NP Pathway | Terpenoids |
|---|---|
| NP Superclass | Sesquiterpenoids |
| NP Class | Elemane sesquiterpenoids |
| Chemical Superclass | Lipids and lipid-like molecules |
| Chemical Class | Prenol lipids |
| Chemical Subclass | Sesquiterpenoids |
Reported in GR-MAPs Plants
| Artemisia annua | as “Artemisia annua” in COCONUT |
|---|
References (2)
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.