benzyl 3,4-bis(benzyloxy)-5-hydroxybenzoate

• ChemBase ID: 166912
• Molecular Formular: C28H24O5
• Molecular Mass: 440.48716
• Monoisotopic Mass: 440.16237387
• SMILES: c1c(c(c(cc1C(=O)OCc1ccccc1)OCc1ccccc1)OCc1ccccc1)O
• Canonical SMILES: O=C(c1cc(OCc2ccccc2)c(c(c1)O)OCc1ccccc1)OCc1ccccc1
• InChI: InChI=1S/C28H24O5/c29-25-16-24(28(30)33-20-23-14-8-3-9-15-23)17-26(31-18-21-10-4-1-5-11-21)27(25)32-19-22-12-6-2-7-13-22/h1-17,29H,18-20H2
• InChIKey: FYKMZXGMRCGQKQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: benzyl 3,4-bis(benzyloxy)-5-hydroxybenzoate
• IUPAC Traditional name: benzyl 3,4-bis(benzyloxy)-5-hydroxybenzoate
• Synonyms: Benzyl 3,4-Di-O-benzyl-5-hydroxy Benzoate; 3,4-Diphenylmethoxy-5-hydroxy-benzoic Acid Benzyl Ester; Benzyl 3,4-Dibenzyloxy-5-hydroxy Benzoate; 3-Hydroxy-4,5-bis(phenylmethoxy)benzoic Acid Phenylmethyl Ester; 3,4-Dibenzyl-gallic Acid Benzyl Ester

Database IDs

• CAS Number: 1159977-28-2
• PubChem SID: 162261045
• PubChem CID: 46781233

CALCULATED PROPERTIES

• Acid pKa: 9.58983
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 6.5311995
• LogD (pH = 7.4): 6.5284605
• Log P: 6.5312343
• Molar Refractivity: 126.8284 cm^3
• Polarizability: 49.16619 Å^3
• Polar Surface Area: 64.99 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Solubility: DMSO; Ethyl Acetate
• Apperance: Off-White Solid

DETAILS

Toronto Research Chemicals - D417985

An intermediate in the preparation of Digallic Acid