(2S)-5,7-dihydroxy-2-(4-hydroxyphenyl)-8-(3-methylbut-2-en-1-yl)-3,4-dihydro-2H-1-benzopyran-4-one

• ChemBase ID: 306084
• Molecular Formular: C20H20O5
• Molecular Mass: 340.3698
• Monoisotopic Mass: 340.13107374
• SMILES: c1(cc(c2c(c1CC=C(C)C)O[C@@H](CC2=O)c1ccc(cc1)O)O)O
• Canonical SMILES: CC(=CCc1c(O)cc(c2c1O[C@@H](CC2=O)c1ccc(cc1)O)O)C
• InChI: InChI=1S/C20H20O5/c1-11(2)3-8-14-15(22)9-16(23)19-17(24)10-18(25-20(14)19)12-4-6-13(21)7-5-12/h3-7,9,18,21-23H,8,10H2,1-2H3/t18-/m0/s1
• InChIKey: LPEPZZAVFJPLNZ-SFHVURJKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-5,7-dihydroxy-2-(4-hydroxyphenyl)-8-(3-methylbut-2-en-1-yl)-3,4-dihydro-2H-1-benzopyran-4-one
• IUPAC Traditional name: sophoraflavanone B
• Synonyms: 8-Prenylnaringenin

Database IDs

• CAS Number: 53846-50-7

CALCULATED PROPERTIES

• Acid pKa: 7.69062
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 4.560904
• LogD (pH = 7.4): 4.383255
• Log P: 4.563675
• Molar Refractivity: 95.5326 cm^3
• Polarizability: 36.2246 Å^3
• Polar Surface Area: 86.99 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: Powder