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COCONUT Compound
(1~{R},5~{R},7~{R},8~{S},12~{S})-7,12-dihydroxy-8-isopropyl-1,5-dimethyl-9,10-dioxatricyclo[6.2.2.0^{2,6}]dodec-2(6)-en-3-one
CNP0114828.1 · C15H22O5 · View on COCONUT ↗
2D Structure
Identifiers
| IUPAC Name | (1~{R},5~{R},7~{R},8~{S},12~{S})-7,12-dihydroxy-8-isopropyl-1,5-dimethyl-9,10-dioxatricyclo[6.2.2.0^{2,6}]dodec-2(6)-en-3-one |
|---|---|
| COCONUT ID | CNP0114828.1 |
| InChIKey | DJCYVGGVILUPNY-MTVVJKOXSA-N |
| InChI | InChI=1S/C15H22O5/c1-7(2)15-10(17)6-14(4,19-20-15)12-9(16)5-8(3)11(12)13(15)18/h7-8,10,13,17-18H,5-6H2,1-4H3/t8-,10+,13-,14-,15+/m1/s1 |
| SMILES | CC(C)[C@]12OO[C@](C)(C[C@@H]1O)C1=C([C@H](C)CC1=O)[C@H]2O |
Properties
| Molecular Formula | C15H22O5 |
|---|---|
| Molecular Weight | 282.34 |
| Exact Mass | 282.14672 |
| Log P (ALogP) | 1.13 |
| TPSA | 75.99 |
| H-Bond Donors / Acceptors | 2 / 5 |
| Rotatable Bonds | 1 |
| Lipinski's Rule of 5 Violations | 0 |
| QED Drug-likeness | 0.71 |
| NP-likeness | 2.85 |
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
| Valeriana jatamansi | as “Valeriana jatamansi” in COCONUT |
|---|
References (1)
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.