2-[(1~{R},3~{S})-3-hydroxy-2,2,3-trimethyl-4-oxo-cyclopentyl]acetic acid
CNP0342347.1 · C10H16O4 · View on COCONUT ↗
Identifiers
| IUPAC Name | 2-[(1~{R},3~{S})-3-hydroxy-2,2,3-trimethyl-4-oxo-cyclopentyl]acetic acid |
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| COCONUT ID | CNP0342347.1 |
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| InChIKey | OBFKTGKIOIHLFK-LHLIQPBNSA-N |
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| InChI | InChI=1S/C10H16O4/c1-9(2)6(5-8(12)13)4-7(11)10(9,3)14/h6,14H,4-5H2,1-3H3,(H,12,13)/t6-,10-/m1/s1 |
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| SMILES | CC1(C)[C@@H](CC(=O)O)CC(=O)[C@@]1(C)O |
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Properties
| Molecular Formula | C10H16O4 |
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| Molecular Weight | 200.23 |
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| Exact Mass | 200.10486 |
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| Log P (ALogP) | 0.83 |
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| TPSA | 74.60 |
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| H-Bond Donors / Acceptors | 2 / 3 |
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| Rotatable Bonds | 2 |
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| Lipinski's Rule of 5 Violations | 0 |
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| QED Drug-likeness | 0.69 |
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| NP-likeness | 1.50 |
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Classification
| NP Pathway | Terpenoids |
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| NP Superclass | Monoterpenoids |
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| NP Class | |
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| Chemical Superclass | Lipids and lipid-like molecules |
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| Chemical Class | Prenol lipids |
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| Chemical Subclass | Monoterpenoids |
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Reported in GR-MAPs Plants
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.
