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

• ChemBase ID: 305376
• Molecular Formular: C15H12O6
• Molecular Mass: 288.25218
• Monoisotopic Mass: 288.0633881
• SMILES: c1(ccc2c(c1)O[C@@H](CC2=O)c1cc(c(c(c1)O)O)O)O
• Canonical SMILES: Oc1ccc2c(c1)O[C@@H](CC2=O)c1cc(O)c(c(c1)O)O
• InChI: InChI=1S/C15H12O6/c16-8-1-2-9-10(17)6-13(21-14(9)5-8)7-3-11(18)15(20)12(19)4-7/h1-5,13,16,18-20H,6H2/t13-/m0/s1
• InChIKey: RZPNYDYGMFMXLQ-ZDUSSCGKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-7-hydroxy-2-(3,4,5-trihydroxyphenyl)-3,4-dihydro-2H-1-benzopyran-4-one
• IUPAC Traditional name: (2S)-7-hydroxy-2-(3,4,5-trihydroxyphenyl)-2,3-dihydro-1-benzopyran-4-one
• Synonyms: Robtin

Database IDs

• CAS Number: 4382-34-7

CALCULATED PROPERTIES

• Acid pKa: 7.7592387
• H Acceptors: 6
• H Donor: 4
• LogD (pH = 5.5): 1.879174
• LogD (pH = 7.4): 1.7208272
• Log P: 1.8815427
• Molar Refractivity: 73.2707 cm^3
• Polarizability: 27.938158 Å^3
• Polar Surface Area: 107.22 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: Powder

Product Information

• Purity: 97.0