2-[5-carboxy-4-(2-carboxy-4,5-dihydroxyphenyl)-2-hydroxyphenyl]-3,4,5-trihydroxybenzoic acid

• ChemBase ID: 127432
• Molecular Formular: C21H14O12
• Molecular Mass: 458.32866
• Monoisotopic Mass: 458.04852589
• SMILES: OC(=O)c1cc(O)c(O)c(O)c1c1cc(C(=O)O)c(cc1O)c1cc(O)c(cc1C(=O)O)O
• Canonical SMILES: OC(=O)c1cc(O)c(cc1c1cc(O)c(cc1C(=O)O)c1c(cc(c(c1O)O)O)C(=O)O)O
• InChI: InChI=1S/C21H14O12/c22-12-2-6(7-3-13(23)14(24)4-9(7)20(30)31)8(19(28)29)1-10(12)16-11(21(32)33)5-15(25)17(26)18(16)27/h1-5,22-27H,(H,28,29)(H,30,31)(H,32,33)
• InChIKey: GAGOUOWDSKMVKE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[5-carboxy-4-(2-carboxy-4,5-dihydroxyphenyl)-2-hydroxyphenyl]-3,4,5-trihydroxybenzoic acid
• IUPAC Traditional name: 2-[5-carboxy-4-(2-carboxy-4,5-dihydroxyphenyl)-2-hydroxyphenyl]-3,4,5-trihydroxybenzoic acid
• Synonyms: Flavogallonic acid

Database IDs

• PubChem SID: 162221753
• PubChem CID: 71308200
• Wikipedia Title: Flavogallonic_acid

CALCULATED PROPERTIES

• Acid pKa: 3.19364
• H Acceptors: 12
• H Donor: 9
• LogD (pH = 5.5): -2.9443982
• LogD (pH = 7.4): -7.477581
• Log P: 2.4190533
• Molar Refractivity: 109.9844 cm^3
• Polarizability: 43.01545 Å^3
• Polar Surface Area: 233.28 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: false