3,4-dihydroxy-5-(3,4,5-trihydroxybenzoyloxy)benzoate

• ChemBase ID: 127023
• Molecular Formular: C14H9O9-
• Molecular Mass: 321.21586
• Monoisotopic Mass: 321.02465687
• SMILES: c1c(cc(c(c1O)O)O)C(=O)Oc1cc(cc(c1O)O)C(=O)[O-]
• Canonical SMILES: O=C(c1cc(O)c(c(c1)O)O)Oc1cc(cc(c1O)O)C(=O)[O-]
• InChI: InChI=1S/C14H10O9/c15-7-2-6(3-8(16)11(7)18)14(22)23-10-4-5(13(20)21)1-9(17)12(10)19/h1-4,15-19H,(H,20,21)/p-1
• InChIKey: COVFEVWNJUOYRL-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,4-dihydroxy-5-(3,4,5-trihydroxybenzoyloxy)benzoate
• IUPAC Traditional name: digallate
• Synonyms: Digallate; 3,4-dihydroxy-5-(3,4,5-trihydroxybenzoyloxy)benzoate; m-digallic acid; Digalloyl ester; Digallic acid

Database IDs

• CAS Number: 536-08-3
• PubChem SID: 162221346
• PubChem CID: 341; 54711004
• Chemspider ID: 334
• Wikipedia Title: Digallic_acid

CALCULATED PROPERTIES

• Acid pKa: 3.91204
• H Acceptors: 8
• H Donor: 5
• LogD (pH = 5.5): 0.8291134
• LogD (pH = 7.4): -0.87448514
• Log P: 2.4244375
• Molar Refractivity: 85.8587 cm^3
• Polarizability: 28.03849 Å^3
• Polar Surface Area: 167.58 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Safety Statements: R