(2S)-7-hydroxy-5,8-dimethoxy-2-phenyl-3,4-dihydro-2H-1-benzopyran-4-one

• ChemBase ID: 304951
• Molecular Formular: C17H16O5
• Molecular Mass: 300.30594
• Monoisotopic Mass: 300.09977361
• SMILES: c1(cc(c2c(c1OC)O[C@@H](CC2=O)c1ccccc1)OC)O
• Canonical SMILES: COc1c(O)cc(c2c1O[C@@H](CC2=O)c1ccccc1)OC
• InChI: InChI=1S/C17H16O5/c1-20-14-9-12(19)16(21-2)17-15(14)11(18)8-13(22-17)10-6-4-3-5-7-10/h3-7,9,13,19H,8H2,1-2H3/t13-/m0/s1
• InChIKey: JPDGNPJTSCOMQE-ZDUSSCGKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-7-hydroxy-5,8-dimethoxy-2-phenyl-3,4-dihydro-2H-1-benzopyran-4-one
• IUPAC Traditional name: (2S)-7-hydroxy-5,8-dimethoxy-2-phenyl-2,3-dihydro-1-benzopyran-4-one
• Synonyms: 7-Hydroxy-5,8-dimethoxyflavanone

Database IDs

• CAS Number: 54377-24-1

CALCULATED PROPERTIES

• Acid pKa: 8.375685
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.476323
• LogD (pH = 7.4): 2.433605
• Log P: 2.476896
• Molar Refractivity: 80.2544 cm^3
• Polarizability: 31.10373 Å^3
• Polar Surface Area: 64.99 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: Powder