2-(3,4-dihydroxyphenyl)-3,5,7,8-tetrahydroxy-4H-chromen-4-one

• ChemBase ID: 127607
• Molecular Formular: C15H10O8
• Molecular Mass: 318.2351
• Monoisotopic Mass: 318.03756728
• SMILES: c1cc(c(cc1c1c(c(=O)c2c(o1)c(c(cc2O)O)O)O)O)O
• Canonical SMILES: Oc1cc(ccc1O)c1oc2c(O)c(O)cc(c2c(=O)c1O)O
• InChI: InChI=1S/C15H10O8/c16-6-2-1-5(3-7(6)17)14-13(22)12(21)10-8(18)4-9(19)11(20)15(10)23-14/h1-4,16-20,22H
• InChIKey: YRRAGUMVDQQZIY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(3,4-dihydroxyphenyl)-3,5,7,8-tetrahydroxy-4H-chromen-4-one
• IUPAC Traditional name: gossypetin
• Synonyms: Articulatidin; Equisporol; 3,3',4',5,7,8-Hexahydroxyflavone; 3,5,7,8,3',4'-Hexahydroxyflavone; Gossypetin

Database IDs

• CAS Number: 489-35-0
• PubChem SID: 162221925
• PubChem CID: 5280647
• CHEMBL: 253570
• Wikipedia Title: Gossypetin

CALCULATED PROPERTIES

• Acid pKa: 6.6224537
• H Acceptors: 8
• H Donor: 6
• LogD (pH = 5.5): 1.8213696
• LogD (pH = 7.4): 0.9873006
• Log P: 1.8527341
• Molar Refractivity: 78.8431 cm^3
• Polarizability: 29.088564 Å^3
• Polar Surface Area: 147.68 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: false