3,4,5-trihydroxybenzyl methyl ether
CNP0298714.0 · C8H10O4 · View on COCONUT ↗
Identifiers
| Name | 3,4,5-trihydroxybenzyl methyl ether |
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| IUPAC Name | 5-(methoxymethyl)benzene-1,2,3-triol |
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| COCONUT ID | CNP0298714.0 |
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| InChIKey | YAXUEWSAEFZPFJ-UHFFFAOYSA-N |
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| InChI | InChI=1S/C8H10O4/c1-12-4-5-2-6(9)8(11)7(10)3-5/h2-3,9-11H,4H2,1H3 |
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| SMILES | COCC1=CC(O)=C(O)C(O)=C1 |
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Properties
| Molecular Formula | C8H10O4 |
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| Molecular Weight | 170.16 |
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| Exact Mass | 170.05791 |
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| Log P (ALogP) | 0.95 |
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| TPSA | 69.92 |
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| H-Bond Donors / Acceptors | 3 / 4 |
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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 | 0.58 |
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| NP-likeness | 0.72 |
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Classification
| NP Pathway | |
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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 | Benzenetriols and derivatives |
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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.
