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COCONUT Compound
1-[(1~{S},3~{a}~{R},7~{S},7~{a}~{R})-7-isopropyl-4-methylene-1,2,3,3~{a},5,6,7,7~{a}-octahydroinden-1-yl]ethanone
CNP0184470.4 · C15H24O · View on COCONUT ↗
2D Structure
Identifiers
| IUPAC Name | 1-[(1~{S},3~{a}~{R},7~{S},7~{a}~{R})-7-isopropyl-4-methylene-1,2,3,3~{a},5,6,7,7~{a}-octahydroinden-1-yl]ethanone |
|---|---|
| COCONUT ID | CNP0184470.4 |
| InChIKey | YKWVCZPTAAKDIY-BYNSBNAKSA-N |
| InChI | InChI=1S/C15H24O/c1-9(2)12-6-5-10(3)13-7-8-14(11(4)16)15(12)13/h9,12-15H,3,5-8H2,1-2,4H3/t12-,13-,14+,15+/m0/s1 |
| SMILES | C=C1CC[C@@H](C(C)C)[C@H]2[C@@H](C(C)=O)CC[C@@H]12 |
Properties
| Molecular Formula | C15H24O |
|---|---|
| Molecular Weight | 220.36 |
| Exact Mass | 220.18272 |
| Log P (ALogP) | 3.84 |
| TPSA | 17.07 |
| H-Bond Donors / Acceptors | 0 / 1 |
| Rotatable Bonds | 2 |
| Lipinski's Rule of 5 Violations | 0 |
| QED Drug-likeness | 0.65 |
| NP-likeness | 2.65 |
Classification
| NP Pathway | Terpenoids |
|---|---|
| NP Superclass | Sesquiterpenoids |
| NP Class | Oplopane 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 |
|---|
References (4)
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.