3-(2,4-dihydroxyphenyl)-5,7-dihydroxy-6-(3-methylbut-2-en-1-yl)-4H-chromen-4-one

• ChemBase ID: 128138
• Molecular Formular: C20H18O6
• Molecular Mass: 354.35332
• Monoisotopic Mass: 354.1103383
• SMILES: CC(=CCc1c(cc2c(c1O)c(=O)c(co2)c1c(cc(cc1)O)O)O)C
• Canonical SMILES: CC(=CCc1c(O)cc2c(c1O)c(=O)c(co2)c1ccc(cc1O)O)C
• InChI: InChI=1S/C20H18O6/c1-10(2)3-5-13-16(23)8-17-18(19(13)24)20(25)14(9-26-17)12-6-4-11(21)7-15(12)22/h3-4,6-9,21-24H,5H2,1-2H3
• InChIKey: MMPVAPMCVABQPS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2,4-dihydroxyphenyl)-5,7-dihydroxy-6-(3-methylbut-2-en-1-yl)-4H-chromen-4-one
• IUPAC Traditional name: luteone
• Synonyms: Ruizgenin; Luteone (isoflavone); Luteone

Database IDs

• CAS Number: 41743-56-0
• PubChem SID: 162222452
• PubChem CID: 5281797
• Wikipedia Title: Luteone_(isoflavone)

CALCULATED PROPERTIES

• Polarizability: 36.669647 Å^3
• Polar Surface Area: 107.22 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true
• Acid pKa: 6.354154
• H Acceptors: 6
• H Donor: 4
• LogD (pH = 5.5): 4.4452286
• LogD (pH = 7.4): 3.3273158
• Log P: 4.501874
• Molar Refractivity: 97.9066 cm^3

PROPERTIES

Physical Property

• Apperance: Powder

Product Information

• Purity: 98.5