4-[(2~{S},3~{R})-3-(hydroxymethyl)oxiran-2-yl]-2-methoxy-phenol
CNP0244889.1 · C10H12O4 · View on COCONUT ↗
Identifiers
| IUPAC Name | 4-[(2~{S},3~{R})-3-(hydroxymethyl)oxiran-2-yl]-2-methoxy-phenol |
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| COCONUT ID | CNP0244889.1 |
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| InChIKey | DZDKPIKBVMNBEA-ZJUUUORDSA-N |
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| InChI | InChI=1S/C10H12O4/c1-13-8-4-6(2-3-7(8)12)10-9(5-11)14-10/h2-4,9-12H,5H2,1H3/t9-,10+/m1/s1 |
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| SMILES | COC1=CC([C@@H]2O[C@@H]2CO)=CC=C1O |
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Properties
| Molecular Formula | C10H12O4 |
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| Molecular Weight | 196.20 |
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| Exact Mass | 196.07356 |
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| Log P (ALogP) | 0.83 |
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| TPSA | 62.22 |
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| H-Bond Donors / Acceptors | 2 / 4 |
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| Rotatable Bonds | 3 |
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| Lipinski's Rule of 5 Violations | 0 |
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| QED Drug-likeness | 0.70 |
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| NP-likeness | 1.97 |
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Classification
| NP Pathway | Shikimates and Phenylpropanoids |
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| NP Superclass | |
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| NP Class | |
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| Chemical Superclass | Benzenoids |
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| Chemical Class | Phenols |
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| Chemical Subclass | Methoxyphenols |
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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.
