methyl 5-(2,2-dihydroxyacetyl)-2-hydroxybenzoate

• ChemBase ID: 173568
• Molecular Formular: C10H10O6
• Molecular Mass: 226.1828
• Monoisotopic Mass: 226.04773804
• SMILES: c1c(c(cc(c1)C(=O)C(O)O)C(=O)OC)O
• Canonical SMILES: COC(=O)c1cc(ccc1O)C(=O)C(O)O
• InChI: InChI=1S/C10H10O6/c1-16-10(15)6-4-5(2-3-7(6)11)8(12)9(13)14/h2-4,9,11,13-14H,1H3
• InChIKey: UPMCQNZIRVRJRR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 5-(2,2-dihydroxyacetyl)-2-hydroxybenzoate
• IUPAC Traditional name: methyl 5-(2,2-dihydroxyacetyl)-2-hydroxybenzoate
• Synonyms: 5-(2,2-Dihydroxyacetyl)-2-hydroxy-benzoic Acid Mehyl Ester; 5-(Dihydroxyacetyl)-2-hydroxy-benzoic Acid Methyl Ester; 5-(Dihydroxyacetyl)-salicylic Acid Methyl Ester; Methyl 2-hydroxy-5-(2,2-dihydroxy-1-oxoethyl)benzoate; Methyl 5-(Dihydroxyacetyl)salicylate

Database IDs

• CAS Number: 29754-58-3
• PubChem SID: 164229478
• PubChem CID: 11117733

CALCULATED PROPERTIES

• Molar Refractivity: 53.3676 cm^3
• Polarizability: 20.489801 Å^3
• Polar Surface Area: 104.06 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• Acid pKa: 7.847502
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 0.77288806
• LogD (pH = 7.4): 0.6436057
• Log P: 0.7748172

PROPERTIES

Physical Property

• Solubility: Dimethyl Sulfoxide; Methanol