benzyl 7-hydroxy-2,2-diphenyl-2H-1,3-benzodioxole-5-carboxylate

• ChemBase ID: 169570
• Molecular Formular: C27H20O5
• Molecular Mass: 424.4447
• Monoisotopic Mass: 424.13107374
• SMILES: c1(cc(c2c(c1)OC(O2)(c1ccccc1)c1ccccc1)O)C(=O)OCc1ccccc1
• Canonical SMILES: O=C(c1cc(O)c2c(c1)OC(O2)(c1ccccc1)c1ccccc1)OCc1ccccc1
• InChI: InChI=1S/C27H20O5/c28-23-16-20(26(29)30-18-19-10-4-1-5-11-19)17-24-25(23)32-27(31-24,21-12-6-2-7-13-21)22-14-8-3-9-15-22/h1-17,28H,18H2
• InChIKey: FFMYRWYMARPJCC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: benzyl 7-hydroxy-2,2-diphenyl-2H-1,3-benzodioxole-5-carboxylate
• IUPAC Traditional name: benzyl 7-hydroxy-2,2-diphenyl-1,3-benzodioxole-5-carboxylate
• Synonyms: 7-Hydroxy-2,2-diphenyl-1,3-benzodioxole-5-carboxylic Acid Benzyl Ester; 7-Hydroxy-2,2-diphenyl-1,3-benzodioxole-5-carboxylic Acid Phenylmethyl Ester; Galic Acid 3,4-Diphenylmethylene Ketal Benzyl Ester

Database IDs

• CAS Number: 1159977-38-4
• PubChem SID: 162263702
• PubChem CID: 46780424

CALCULATED PROPERTIES

• Acid pKa: 9.383063
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 6.919838
• LogD (pH = 7.4): 6.9154387
• Log P: 6.919894
• Molar Refractivity: 119.7046 cm^3
• Polarizability: 46.575314 Å^3
• Polar Surface Area: 64.99 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Solubility: DMSO; Ethyl Acetate
• Apperance: Pale Yellow Solid
• Melting Point: 130-134°C

Safety Information

• Storage Condition: Refrigerator

DETAILS

Toronto Research Chemicals - G188950

An intermediate in the preparation of Digallic Acid