3-(2,4-dihydroxyphenyl)-5,7-dihydroxy-8-(3-methylbut-2-en-1-yl)-4H-chromen-4-one

• ChemBase ID: 304743
• Molecular Formular: C20H18O6
• Molecular Mass: 354.35332
• Monoisotopic Mass: 354.1103383
• SMILES: c1(cc(c2c(c1CC=C(C)C)occ(c2=O)c1ccc(cc1O)O)O)O
• Canonical SMILES: CC(=CCc1c(O)cc(c2c1occ(c2=O)c1ccc(cc1O)O)O)C
• InChI: InChI=1S/C20H18O6/c1-10(2)3-5-13-16(23)8-17(24)18-19(25)14(9-26-20(13)18)12-6-4-11(21)7-15(12)22/h3-4,6-9,21-24H,5H2,1-2H3
• InChIKey: RWDSADRZXTYPMY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2,4-dihydroxyphenyl)-5,7-dihydroxy-8-(3-methylbut-2-en-1-yl)-4H-chromen-4-one
• IUPAC Traditional name: 2,3-dehydrokievitone
• Synonyms: 2,3-Dehydrokievitone

Database IDs

• CAS Number: 74161-25-4

CALCULATED PROPERTIES

• Acid pKa: 6.372026
• H Acceptors: 6
• H Donor: 4
• LogD (pH = 5.5): 4.4474163
• LogD (pH = 7.4): 3.3661447
• Log P: 4.501874
• Molar Refractivity: 97.9066 cm^3
• Polarizability: 36.669647 Å^3
• Polar Surface Area: 107.22 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: Yellow powder

Product Information

• Purity: 98.5