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

• ChemBase ID: 127666
• Molecular Formular: C15H10O7
• Molecular Mass: 302.2357
• Monoisotopic Mass: 302.04265266
• SMILES: c1cc(ccc1c1c(c(=O)c2c(o1)c(c(cc2O)O)O)O)O
• Canonical SMILES: Oc1ccc(cc1)c1oc2c(O)c(O)cc(c2c(=O)c1O)O
• InChI: InChI=1S/C15H10O7/c16-7-3-1-6(2-4-7)14-13(21)12(20)10-8(17)5-9(18)11(19)15(10)22-14/h1-5,16-19,21H
• InChIKey: ZDOTZEDNGNPOEW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,5,7,8-tetrahydroxy-2-(4-hydroxyphenyl)-4H-chromen-4-one
• IUPAC Traditional name: herbacetin
• Synonyms: 8-Hydroxykaempferol; Herbacetin

Database IDs

• CAS Number: 527-95-7
• PubChem SID: 162221984
• PubChem CID: 5280544
• Chemspider ID: 4444174
• Wikipedia Title: Herbacetin

CALCULATED PROPERTIES

• Acid pKa: 6.624445
• H Acceptors: 7
• H Donor: 5
• LogD (pH = 5.5): 2.125078
• LogD (pH = 7.4): 1.2958863
• Log P: 2.1562994
• Molar Refractivity: 76.8622 cm^3
• Polarizability: 28.419607 Å^3
• Polar Surface Area: 127.45 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Density: 1.799 g/mL