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COCONUT Compound
2-[(3r,5s,8r)-3,8-dimethyl-1,2,3,4,5,6,7,8-octahydroazulen-5-yl]propan-2-ol
CNP0189004.3 · C15H26O · View on COCONUT ↗
2D Structure
Identifiers
| Name | 2-[(3r,5s,8r)-3,8-dimethyl-1,2,3,4,5,6,7,8-octahydroazulen-5-yl]propan-2-ol |
|---|---|
| IUPAC Name | 2-[(3~{R},5~{S},8~{R})-3,8-dimethyl-1,2,3,4,5,6,7,8-octahydroazulen-5-yl]propan-2-ol |
| COCONUT ID | CNP0189004.3 |
| CAS | 18680-83-6 |
| InChIKey | TWVJWDMOZJXUID-UTUOFQBUSA-N |
| InChI | InChI=1S/C15H26O/c1-10-5-7-12(15(3,4)16)9-14-11(2)6-8-13(10)14/h10-12,16H,5-9H2,1-4H3/t10-,11-,12+/m1/s1 |
| SMILES | C[C@@H]1CC[C@H](C(C)(C)O)CC2=C1CC[C@H]2C |
Properties
| Molecular Formula | C15H26O |
|---|---|
| Molecular Weight | 222.37 |
| Exact Mass | 222.19837 |
| Log P (ALogP) | 3.92 |
| TPSA | 20.23 |
| H-Bond Donors / Acceptors | 1 / 1 |
| Rotatable Bonds | 1 |
| Lipinski's Rule of 5 Violations | 0 |
| QED Drug-likeness | 0.67 |
| NP-likeness | 2.09 |
Classification
| NP Pathway | Terpenoids |
|---|---|
| NP Superclass | Sesquiterpenoids |
| NP Class | Guaiane sesquiterpenoids |
| Chemical Superclass | Lipids and lipid-like molecules |
| Chemical Class | Prenol lipids |
| Chemical Subclass | Sesquiterpenoids |
Reported in GR-MAPs Plants
| Daucus carota | as “Daucus carota” in COCONUT |
|---|---|
| Valeriana jatamansi | as “Valeriana jatamansi” in COCONUT |
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.