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COCONUT Compound
(1~{S},2~{S},5~{S},9~{R})-9-isopropyl-2-methyl-6-methylene-11-oxatricyclo[6.2.1.0^{1,5}]undecan-8-ol
CNP0164301.2 · C15H24O2 · View on COCONUT ↗
2D Structure
Identifiers
| IUPAC Name | (1~{S},2~{S},5~{S},9~{R})-9-isopropyl-2-methyl-6-methylene-11-oxatricyclo[6.2.1.0^{1,5}]undecan-8-ol |
|---|---|
| COCONUT ID | CNP0164301.2 |
| InChIKey | QRMPRVXWPCLVNI-OFBDQPAMSA-N |
| InChI | InChI=1S/C15H24O2/c1-9(2)13-8-14-11(4)5-6-12(14)10(3)7-15(13,16)17-14/h9,11-13,16H,3,5-8H2,1-2,4H3/t11-,12-,13+,14-,15?/m0/s1 |
| SMILES | C=C1CC2(O)O[C@@]3(C[C@@H]2C(C)C)[C@@H](C)CC[C@@H]13 |
Properties
| Molecular Formula | C15H24O2 |
|---|---|
| Molecular Weight | 236.35 |
| Exact Mass | 236.17763 |
| Log P (ALogP) | 3.11 |
| TPSA | 29.46 |
| H-Bond Donors / Acceptors | 1 / 2 |
| Rotatable Bonds | 1 |
| Lipinski's Rule of 5 Violations | 0 |
| QED Drug-likeness | 0.71 |
| NP-likeness | 3.48 |
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
| Acorus calamus | as “Acorus calamus” 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.