methyl 2-(3,4-dihydroxy-5-methylphenyl)-2-hydroxyacetate

C10H12O5 — CID 117302652

IUPACmethyl 2-(3,4-dihydroxy-5-methylphenyl)-2-hydroxyacetate
SMILESCOC(=O)C(O)c1cc(C)c(O)c(O)c1
InChIInChI=1S/C10H12O5/c1-5-3-6(4-7(11)8(5)12)9(13)10(14)15-2/h3-4,9,11-13H,1-2H3
InChIKeyLGHDTSLWPHGKGV-UHFFFAOYSA-N
MW212.20 g/mol
LogP0.61
Rot. Bonds2

About methyl 2-(3,4-dihydroxy-5-methylphenyl)-2-hydroxyacetate

methyl 2-(3,4-dihydroxy-5-methylphenyl)-2-hydroxyacetate (PubChem CID 117302652) has the molecular formula C10H12O5 and a molecular weight of 212.20 g/mol. Its IUPAC name is methyl 2-(3,4-dihydroxy-5-methylphenyl)-2-hydroxyacetate.

Molecular Properties

Compound Namemethyl 2-(3,4-dihydroxy-5-methylphenyl)-2-hydroxyacetate
PubChem CID117302652
Molecular FormulaC10H12O5
Molecular Weight212.20 g/mol
Exact Mass212.07
IUPAC Namemethyl 2-(3,4-dihydroxy-5-methylphenyl)-2-hydroxyacetate
SMILESCOC(=O)C(O)c1cc(C)c(O)c(O)c1
InChIInChI=1S/C10H12O5/c1-5-3-6(4-7(11)8(5)12)9(13)10(14)15-2/h3-4,9,11-13H,1-2H3
InChIKeyLGHDTSLWPHGKGV-UHFFFAOYSA-N
XLogP0.61
TPSA86.99 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.20
LogP ≤ 50.61
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

Analyze methyl 2-(3,4-dihydroxy-5-methylphenyl)-2-hydroxyacetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

methyl 2-hydroxy-2-(3,4,5-trimethylphenyl)acetate
CID 117297734
methyl 2-(3-chloro-4-hydroxy-5-methylphenyl)-2-hydroxyacetate
CID 117333182
methyl 2-(3-fluoro-4-methoxy-5-methylphenyl)-2-hydroxyacetate
CID 117328416
methyl 2-hydroxy-2-(3-hydroxy-4,5-dimethoxyphenyl)acetate
CID 117357190
methyl 2-amino-2-(4-hydroxy-3,5-dimethylphenyl)acetate
CID 60796972
methyl 2-(2-chloro-3,4-dihydroxy-6-methylphenyl)-2-hydroxyacetate
CID 117369055
methyl 2-hydroxy-2-(2-hydroxy-4,5-dimethylphenyl)acetate
CID 117300142
methyl 2-hydroxy-2-(3-hydroxy-5-propan-2-ylphenyl)acetate
CID 117321841
methyl 2-(3-chloro-5-methylphenyl)-2-hydroxyacetate
CID 117305837
methyl 3-fluoro-5-(1-hydroxy-2-methoxy-2-oxoethyl)-2-methylbenzoate
CID 117393527
(2R)-2-hydroxy-2-(4-hydroxy-3-methoxy-5-methylphenyl)acetic acid
CID 67997136
methyl 2-(5-bromo-2,3-dihydroxyphenyl)-2-hydroxyacetate
CID 117443512

Frequently Asked Questions

What is the IUPAC name of methyl 2-(3,4-dihydroxy-5-methylphenyl)-2-hydroxyacetate?
The IUPAC name of methyl 2-(3,4-dihydroxy-5-methylphenyl)-2-hydroxyacetate (CID 117302652) is methyl 2-(3,4-dihydroxy-5-methylphenyl)-2-hydroxyacetate.
What is the SMILES notation for methyl 2-(3,4-dihydroxy-5-methylphenyl)-2-hydroxyacetate?
The canonical SMILES for methyl 2-(3,4-dihydroxy-5-methylphenyl)-2-hydroxyacetate is COC(=O)C(O)c1cc(C)c(O)c(O)c1.
What is the InChIKey of methyl 2-(3,4-dihydroxy-5-methylphenyl)-2-hydroxyacetate?
The InChIKey is LGHDTSLWPHGKGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12O5/c1-5-3-6(4-7(11)8(5)12)9(13)10(14)15-2/h3-4,9,11-13H,1-2H3.
What are the key properties of methyl 2-(3,4-dihydroxy-5-methylphenyl)-2-hydroxyacetate?
methyl 2-(3,4-dihydroxy-5-methylphenyl)-2-hydroxyacetate has a molecular weight of 212.20 g/mol, XLogP of 0.61, 2 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(3,4-dihydroxy-5-methylphenyl)-2-hydroxyacetate is sourced from PubChem (CID 117302652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).