methyl 3,4,5-tris(benzyloxy)benzoate

• ChemBase ID: 174428
• Molecular Formular: C29H26O5
• Molecular Mass: 454.51374
• Monoisotopic Mass: 454.17802393
• SMILES: c1(c(c(cc(c1)C(=O)OC)OCc1ccccc1)OCc1ccccc1)OCc1ccccc1
• Canonical SMILES: COC(=O)c1cc(OCc2ccccc2)c(c(c1)OCc1ccccc1)OCc1ccccc1
• InChI: InChI=1S/C29H26O5/c1-31-29(30)25-17-26(32-19-22-11-5-2-6-12-22)28(34-21-24-15-9-4-10-16-24)27(18-25)33-20-23-13-7-3-8-14-23/h2-18H,19-21H2,1H3
• InChIKey: MAUSJTNDKNFSEU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 3,4,5-tris(benzyloxy)benzoate
• IUPAC Traditional name: methyl 3,4,5-tris(benzyloxy)benzoate
• Synonyms: 3,4,5-Tris(phenylmethoxy)benzoic Acid Methyl Ester; Methyl 3,4,5-Tribenzyloxybenzoate; Methyl Tri-O-benzylgallate; NSC 525276; Methyl 3,4,5-Tris(benzyloxy)benzoate

Database IDs

• CAS Number: 70424-94-1
• PubChem SID: 164230338
• PubChem CID: 352181

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 6.6771283
• LogD (pH = 7.4): 6.6771283
• Log P: 6.6771283
• Molar Refractivity: 131.3107 cm^3
• Polarizability: 51.08274 Å^3
• Polar Surface Area: 53.99 Å^2
• Rotatable Bonds: 11
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Solubility: Acetone; Chloroform; Dichloromethane
• Apperance: White Solid

DETAILS

Toronto Research Chemicals - M331285

Intermediate in the production of Gallic Acid derivatives.

REFERENCES

• Dodo, K., et al.: Bioorg. Med. Chem., 16, 7975 (2008)
• Dodo, K., et al.: Chem. Pharm. Bull., 57, 190 (2008)