2-(6-carboxy-2,3,4-trihydroxyphenyl)-3,4,5-trihydroxybenzoic acid

• ChemBase ID: 127682
• Molecular Formular: C14H10O10
• Molecular Mass: 338.2232
• Monoisotopic Mass: 338.02739652
• SMILES: O=C(O)c1cc(O)c(O)c(O)c1c1c(O)c(O)c(O)cc1C(=O)O
• Canonical SMILES: OC(=O)c1cc(O)c(c(c1c1c(cc(c(c1O)O)O)C(=O)O)O)O
• InChI: InChI=1S/C14H10O10/c15-5-1-3(13(21)22)7(11(19)9(5)17)8-4(14(23)24)2-6(16)10(18)12(8)20/h1-2,15-20H,(H,21,22)(H,23,24)
• InChIKey: MFTSECOLKFLUSD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(6-carboxy-2,3,4-trihydroxyphenyl)-3,4,5-trihydroxybenzoic acid
• IUPAC Traditional name: 2-(6-carboxy-2,3,4-trihydroxyphenyl)-3,4,5-trihydroxybenzoic acid
• Synonyms: HHDP; 3,4,5,3',4',5'-hexahydroxydiphenate; 3,4,5,3',4',5'-hexahydroxydiphenic acid; Hexahydroxydiphenic acid

Database IDs

• PubChem SID: 162222000
• PubChem CID: 10315050
• Chemspider ID: 8490515
• Wikipedia Title: Hexahydroxydiphenic_acid

CALCULATED PROPERTIES

• Acid pKa: 3.1694005
• H Acceptors: 10
• H Donor: 8
• LogD (pH = 5.5): -2.8773308
• LogD (pH = 7.4): -5.6593103
• Log P: 1.114245
• Molar Refractivity: 77.592 cm^3
• Polarizability: 29.847235 Å^3
• Polar Surface Area: 195.98 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: false