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COCONUT Compound
(1~{S},2~{S},3~{R},4~{S},6~{R},8~{S})-8-isopropyl-1,2-dimethyl-tetracyclo[4.4.0.0^{2,4}.0^{3,7}]decane
CNP0203771.2 · C15H24 · View on COCONUT ↗
2D Structure
Identifiers
| Name | (1~{S},2~{S},3~{R},4~{S},6~{R},8~{S})-8-isopropyl-1,2-dimethyl-tetracyclo[4.4.0.0^{2,4}.0^{3,7}]decane |
|---|---|
| IUPAC Name | (1~{S},2~{S},3~{R},4~{S},6~{R},8~{S})-8-isopropyl-1,2-dimethyl-tetracyclo[4.4.0.0^{2,4}.0^{3,7}]decane |
| COCONUT ID | CNP0203771.2 |
| InChIKey | XBWACJDEQIZTPR-DKKZHRRVSA-N |
| InChI | InChI=1S/C15H24/c1-8(2)9-5-6-14(3)10-7-11-13(12(9)10)15(11,14)4/h8-13H,5-7H2,1-4H3/t9-,10+,11-,12?,13-,14-,15-/m0/s1 |
| SMILES | CC(C)[C@@H]1CC[C@@]2(C)[C@@H]3C[C@H]4[C@@H](C13)[C@]42C |
Properties
| Molecular Formula | C15H24 |
|---|---|
| Molecular Weight | 204.36 |
| Exact Mass | 204.18780 |
| Log P (ALogP) | 3.96 |
| TPSA | 0.00 |
| H-Bond Donors / Acceptors | 0 / 0 |
| Rotatable Bonds | 1 |
| Lipinski's Rule of 5 Violations | 0 |
| QED Drug-likeness | 0.61 |
| NP-likeness | 2.75 |
Classification
| NP Pathway | Terpenoids |
|---|---|
| NP Superclass | Sesquiterpenoids |
| NP Class | Sativane 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 |
|---|
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.