6-[4-(5,7-dihydroxy-4-oxo-4H-chromen-2-yl)phenoxy]-5,7-dihydroxy-2-(4-hydroxyphenyl)-4H-chromen-4-one

• ChemBase ID: 306136
• Molecular Formular: C30H18O10
• Molecular Mass: 538.45792
• Monoisotopic Mass: 538.08999678
• SMILES: c1(cc(c2c(c1)oc(cc2=O)c1ccc(cc1)Oc1c(cc2c(c1O)c(=O)cc(o2)c1ccc(cc1)O)O)O)O
• Canonical SMILES: Oc1ccc(cc1)c1cc(=O)c2c(o1)cc(c(c2O)Oc1ccc(cc1)c1cc(=O)c2c(o1)cc(cc2O)O)O
• InChI: InChI=1S/C30H18O10/c31-16-5-1-14(2-6-16)24-12-21(35)28-26(40-24)13-22(36)30(29(28)37)38-18-7-3-15(4-8-18)23-11-20(34)27-19(33)9-17(32)10-25(27)39-23/h1-13,31-33,36-37H
• InChIKey: WTDHMFBJQJSTMH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-[4-(5,7-dihydroxy-4-oxo-4H-chromen-2-yl)phenoxy]-5,7-dihydroxy-2-(4-hydroxyphenyl)-4H-chromen-4-one
• IUPAC Traditional name: hinokiflavone
• Synonyms: Hinokiflavone

Database IDs

• CAS Number: 19202-36-9

CALCULATED PROPERTIES

• Acid pKa: 4.666378
• H Acceptors: 9
• H Donor: 5
• LogD (pH = 5.5): 4.298332
• LogD (pH = 7.4): 1.3859229
• Log P: 5.243985
• Molar Refractivity: 144.0297 cm^3
• Polarizability: 53.62187 Å^3
• Polar Surface Area: 162.98 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Apperance: Yellow powder