3-(4-hydroxy-3-methoxyphenyl)oxirane-2-carboxylic acid

C10H10O5 — CID 131832014

IUPAC3-(4-hydroxy-3-methoxyphenyl)oxirane-2-carboxylic acid
SMILESCOc1cc(C2OC2C(=O)O)ccc1O
InChIInChI=1S/C10H10O5/c1-14-7-4-5(2-3-6(7)11)8-9(15-8)10(12)13/h2-4,8-9,11H,1H3,(H,12,13)
InChIKeyHXHFXTLGRUPVTB-UHFFFAOYSA-N
MW210.18 g/mol
LogP0.93
Rot. Bonds3

About 3-(4-hydroxy-3-methoxyphenyl)oxirane-2-carboxylic acid

3-(4-hydroxy-3-methoxyphenyl)oxirane-2-carboxylic acid (PubChem CID 131832014) has the molecular formula C10H10O5 and a molecular weight of 210.18 g/mol. Its IUPAC name is 3-(4-hydroxy-3-methoxyphenyl)oxirane-2-carboxylic acid.

Molecular Properties

Compound Name3-(4-hydroxy-3-methoxyphenyl)oxirane-2-carboxylic acid
PubChem CID131832014
Molecular FormulaC10H10O5
Molecular Weight210.18 g/mol
Exact Mass210.05
IUPAC Name3-(4-hydroxy-3-methoxyphenyl)oxirane-2-carboxylic acid
SMILESCOc1cc(C2OC2C(=O)O)ccc1O
InChIInChI=1S/C10H10O5/c1-14-7-4-5(2-3-6(7)11)8-9(15-8)10(12)13/h2-4,8-9,11H,1H3,(H,12,13)
InChIKeyHXHFXTLGRUPVTB-UHFFFAOYSA-N
XLogP0.93
TPSA79.29 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.18
LogP ≤ 50.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Related Compounds

2,4-bis(4-hydroxy-3-methoxyphenyl)cyclobutane-1,3-dicarboxylic acid
CID 11429153
(3aS,6aS)-1,4-bis(4-hydroxy-3-methoxyphenyl)-1,3a,4,6a-tetrahydrofuro[3,4-c]furan-3,6-dione
CID 101432518
(2S,3S)-3-(3-methoxyphenyl)oxirane-2-carboxylic acid
CID 95212337
methyl (2R,3S)-3-(3,4-dimethoxyphenyl)oxirane-2-carboxylate
CID 15262478
4-[(2S,3S,4R,5S)-5-(4-hydroxyphenyl)-3,4-dimethyloxolan-2-yl]-2-methoxyphenol
CID 163003103
3-(3-methylphenyl)oxirane-2-carboxylic acid
CID 53256654
(2R,3S,4R,5S)-2,5-bis(4-hydroxy-3-methoxyphenyl)-3,4-dimethyloxolan-3-ol
CID 51723028
(2R,3S,4R,5R)-5-(4-hydroxy-3-methoxyphenyl)-2-(4-methoxyphenyl)-3,4-dimethyloxolan-3-ol
CID 51694138
5-[(3S,3aR,6S,6aR)-3-(4-hydroxy-3-methoxyphenyl)-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]furan-6-yl]-3-methoxybenzene-1,2-diol
CID 163028163
4-(1,3,3a,4,6,6a-hexahydrofuro[3,4-c]furan-4-yl)-2-methoxyphenol
CID 19009448
4-[(3S,3aR,6R,6aR)-6-(3,4,5-trimethoxyphenyl)-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]furan-3-yl]-2-methoxyphenol
CID 14134109
1-[7-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-3-methyl-2,3-dihydro-1-benzofuran-4-yl]ethanone
CID 163085363

Frequently Asked Questions

What is the IUPAC name of 3-(4-hydroxy-3-methoxyphenyl)oxirane-2-carboxylic acid?
The IUPAC name of 3-(4-hydroxy-3-methoxyphenyl)oxirane-2-carboxylic acid (CID 131832014) is 3-(4-hydroxy-3-methoxyphenyl)oxirane-2-carboxylic acid.
What is the SMILES notation for 3-(4-hydroxy-3-methoxyphenyl)oxirane-2-carboxylic acid?
The canonical SMILES for 3-(4-hydroxy-3-methoxyphenyl)oxirane-2-carboxylic acid is COc1cc(C2OC2C(=O)O)ccc1O.
What is the InChIKey of 3-(4-hydroxy-3-methoxyphenyl)oxirane-2-carboxylic acid?
The InChIKey is HXHFXTLGRUPVTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10O5/c1-14-7-4-5(2-3-6(7)11)8-9(15-8)10(12)13/h2-4,8-9,11H,1H3,(H,12,13).
What are the key properties of 3-(4-hydroxy-3-methoxyphenyl)oxirane-2-carboxylic acid?
3-(4-hydroxy-3-methoxyphenyl)oxirane-2-carboxylic acid has a molecular weight of 210.18 g/mol, XLogP of 0.93, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-hydroxy-3-methoxyphenyl)oxirane-2-carboxylic acid is sourced from PubChem (CID 131832014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).