benzyl 4-(benzyloxy)-3,5-dihydroxybenzoate

• ChemBase ID: 161791
• Molecular Formular: C21H18O5
• Molecular Mass: 350.36462
• Monoisotopic Mass: 350.11542368
• SMILES: c1c(c(c(cc1C(=O)OCc1ccccc1)O)OCc1ccccc1)O
• Canonical SMILES: O=C(c1cc(O)c(c(c1)O)OCc1ccccc1)OCc1ccccc1
• InChI: InChI=1S/C21H18O5/c22-18-11-17(21(24)26-14-16-9-5-2-6-10-16)12-19(23)20(18)25-13-15-7-3-1-4-8-15/h1-12,22-23H,13-14H2
• InChIKey: LCSFLBPXRZXFDB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: benzyl 4-(benzyloxy)-3,5-dihydroxybenzoate
• IUPAC Traditional name: benzyl 4-(benzyloxy)-3,5-dihydroxybenzoate
• Synonyms: 3,5-Dihydroxy-4-(benzyloxy)benzoic Acid Benzyl Ester; 3,5-Dihydroxy-4-(phenylmethoxy)benzoic Acid Phenylmethyl Ester; Benzyl 4-Benzyloxy-3,5-dihydroxybenzoate; 4-Benzyl-gallic Acid Benzyl Ester

Database IDs

• CAS Number: 1159977-07-7
• PubChem SID: 162255926
• PubChem CID: 46780771

CALCULATED PROPERTIES

• Acid pKa: 9.37316
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 4.6608095
• LogD (pH = 7.4): 4.656306
• Log P: 4.660867
• Molar Refractivity: 97.7335 cm^3
• Polarizability: 37.655495 Å^3
• Polar Surface Area: 75.99 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: DMSO; Ethyl Acetate
• Apperance: Colourless Solid

DETAILS

Toronto Research Chemicals - B286375

An intermediate in the preparation of Digallic Acid