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

• ChemBase ID: 304679
• Molecular Formular: C17H16O6
• Molecular Mass: 316.30534
• Monoisotopic Mass: 316.09468823
• SMILES: c1(cc(c2c(c1OC)O[C@@H](CC2=O)c1c(cccc1)O)OC)O
• Canonical SMILES: COc1c(O)cc(c2c1O[C@@H](CC2=O)c1ccccc1O)OC
• InChI: InChI=1S/C17H16O6/c1-21-14-8-12(20)16(22-2)17-15(14)11(19)7-13(23-17)9-5-3-4-6-10(9)18/h3-6,8,13,18,20H,7H2,1-2H3/t13-/m0/s1
• InChIKey: SJYKCNDMHBDJEC-ZDUSSCGKSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 1351338-14-1

CALCULATED PROPERTIES

• Acid pKa: 8.297045
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 2.1726437
• LogD (pH = 7.4): 2.121074
• Log P: 2.1733308
• Molar Refractivity: 82.2353 cm^3
• Polarizability: 31.738707 Å^3
• Polar Surface Area: 85.22 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: Powder