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COCONUT Compound
[(1S,4aR,6S,7R,7aS)-6-acetyloxy-4a-hydroxy-1-(3-methylbutanoyloxy)spiro[1,5,6,7a-tetrahydrocyclopenta[c]pyran-7,2'-oxirane]-4-yl]methyl (3S)-3-methylpentanoate
CNP0140572.2 · C23H34O9 · View on COCONUT ↗
2D Structure
Identifiers
| IUPAC Name | [(1S,4aR,6S,7R,7aS)-6-acetyloxy-4a-hydroxy-1-(3-methylbutanoyloxy)spiro[1,5,6,7a-tetrahydrocyclopenta[c]pyran-7,2'-oxirane]-4-yl]methyl (3S)-3-methylpentanoate |
|---|---|
| COCONUT ID | CNP0140572.2 |
| InChIKey | DAZJNTWSLAFFAO-VFBSVXTGSA-N |
| InChI | InChI=1S/C23H34O9/c1-6-14(4)8-18(25)28-10-16-11-29-21(32-19(26)7-13(2)3)20-22(16,27)9-17(31-15(5)24)23(20)12-30-23/h11,13-14,17,20-21,27H,6-10,12H2,1-5H3/t14-,17-,20-,21-,22-,23+/m0/s1 |
| SMILES | CC[C@H](C)CC(=O)OCC1=CO[C@@H](OC(=O)CC(C)C)[C@@H]2[C@@]3(CO3)[C@@H](OC(C)=O)C[C@]12O |
Properties
| Molecular Formula | C23H34O9 |
|---|---|
| Molecular Weight | 454.52 |
| Exact Mass | 454.22028 |
| Log P (ALogP) | 2.25 |
| TPSA | 120.89 |
| H-Bond Donors / Acceptors | 1 / 9 |
| Rotatable Bonds | 9 |
| Lipinski's Rule of 5 Violations | 0 |
| QED Drug-likeness | 0.32 |
| NP-likeness | 2.61 |
Classification
| NP Pathway | Terpenoids |
|---|---|
| NP Superclass | Monoterpenoids |
| NP Class | Iridoids monoterpenoids |
| Chemical Superclass | |
| Chemical Class | |
| Chemical Subclass |
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.