(2S)-2-(3,4-dihydroxyphenyl)-7-hydroxy-3,4-dihydro-2H-1-benzopyran-4-one

• ChemBase ID: 126288
• Molecular Formular: C15H12O5
• Molecular Mass: 272.25278
• Monoisotopic Mass: 272.06847348
• SMILES: O=C1c2c(O[C@H](c3ccc(O)c(O)c3)C1)cc(O)cc2
• Canonical SMILES: Oc1ccc2c(c1)O[C@@H](CC2=O)c1ccc(c(c1)O)O
• InChI: InChI=1S/C15H12O5/c16-9-2-3-10-12(18)7-14(20-15(10)6-9)8-1-4-11(17)13(19)5-8/h1-6,14,16-17,19H,7H2/t14-/m0/s1
• InChIKey: MJBPUQUGJNAPAZ-AWEZNQCLSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-(3,4-dihydroxyphenyl)-7-hydroxy-3,4-dihydro-2H-1-benzopyran-4-one
• IUPAC Traditional name: butin
• Synonyms: 3',4',7-Trihydroxyflavanone; 5-Deoxyeriodictyol; Butin (molecule); Butin

Database IDs

• CAS Number: 492-14-8
• PubChem SID: 162220627
• PubChem CID: 92775
• CHEMBL: 451168
• Chemspider ID: 83750
• KEGG ID: C09614
• Wikipedia Title: Butin_(molecule)

CALCULATED PROPERTIES

• Acid pKa: 7.7815623
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 2.1828582
• LogD (pH = 7.4): 2.0335968
• Log P: 2.185108
• Molar Refractivity: 71.2898 cm^3
• Polarizability: 27.290108 Å^3
• Polar Surface Area: 86.99 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: Powder
• Density: 1.485 g/mL

Product Information

• Purity: 97.5