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

• ChemBase ID: 305176
• Molecular Formular: C16H14O5
• Molecular Mass: 286.27936
• Monoisotopic Mass: 286.08412355
• SMILES: c1(cc(c2c(c1)O[C@@H](CC2=O)c1ccc(cc1)O)OC)O
• Canonical SMILES: COc1cc(O)cc2c1C(=O)C[C@H](O2)c1ccc(cc1)O
• InChI: InChI=1S/C16H14O5/c1-20-14-6-11(18)7-15-16(14)12(19)8-13(21-15)9-2-4-10(17)5-3-9/h2-7,13,17-18H,8H2,1H3/t13-/m0/s1
• InChIKey: CWZLMWSCLBFCBY-ZDUSSCGKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-7-hydroxy-2-(4-hydroxyphenyl)-5-methoxy-3,4-dihydro-2H-1-benzopyran-4-one
• IUPAC Traditional name: (2S)-7-hydroxy-2-(4-hydroxyphenyl)-5-methoxy-2,3-dihydro-1-benzopyran-4-one
• Synonyms: 5-O-Methylnaringenin

Database IDs

• CAS Number: 61775-19-7

CALCULATED PROPERTIES

• Acid pKa: 7.8467927
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 2.329066
• LogD (pH = 7.4): 2.1984465
• Log P: 2.331002
• Molar Refractivity: 75.7721 cm^3
• Polarizability: 29.19463 Å^3
• Polar Surface Area: 75.99 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: Powder

Product Information

• Purity: 98.5