5,7-dihydroxy-3-[4-hydroxy-3-(3-methylbut-2-en-1-yl)phenyl]-4H-chromen-4-one

• ChemBase ID: 304979
• Molecular Formular: C20H18O5
• Molecular Mass: 338.35392
• Monoisotopic Mass: 338.11542368
• SMILES: c1(cc(c2c(c1)occ(c2=O)c1ccc(c(c1)CC=C(C)C)O)O)O
• Canonical SMILES: CC(=CCc1cc(ccc1O)c1coc2c(c1=O)c(O)cc(c2)O)C
• InChI: InChI=1S/C20H18O5/c1-11(2)3-4-13-7-12(5-6-16(13)22)15-10-25-18-9-14(21)8-17(23)19(18)20(15)24/h3,5-10,21-23H,4H2,1-2H3
• InChIKey: SWDSVBNAMCDHTF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5,7-dihydroxy-3-[4-hydroxy-3-(3-methylbut-2-en-1-yl)phenyl]-4H-chromen-4-one
• IUPAC Traditional name: isowighteone
• Synonyms: 4',5,7-Trihydroxy-3'-prenylisoflavone; Isowighteone

Database IDs

• CAS Number: 68436-47-5

CALCULATED PROPERTIES

• Acid pKa: 6.5452633
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 4.7681584
• LogD (pH = 7.4): 3.8369658
• Log P: 4.8054395
• Molar Refractivity: 95.9257 cm^3
• Polarizability: 36.04638 Å^3
• Polar Surface Area: 86.99 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: Powder