(2R,3S)-2-(4-hydroxyphenyl)-3,4-dihydro-2H-1-benzopyran-3,5,7-triol

• ChemBase ID: 304207
• Molecular Formular: C15H14O5
• Molecular Mass: 274.26866
• Monoisotopic Mass: 274.08412355
• SMILES: c1(cc(c2c(c1)O[C@@H]([C@H](C2)O)c1ccc(cc1)O)O)O
• Canonical SMILES: Oc1ccc(cc1)[C@H]1Oc2cc(O)cc(c2C[C@@H]1O)O
• InChI: InChI=1S/C15H14O5/c16-9-3-1-8(2-4-9)15-13(19)7-11-12(18)5-10(17)6-14(11)20-15/h1-6,13,15-19H,7H2/t13-,15+/m0/s1
• InChIKey: RSYUFYQTACJFML-DZGCQCFKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R,3S)-2-(4-hydroxyphenyl)-3,4-dihydro-2H-1-benzopyran-3,5,7-triol
• IUPAC Traditional name: afzelechin
• Synonyms: Afzelechin

Database IDs

• CAS Number: 2545-00-8

CALCULATED PROPERTIES

• Acid pKa: 9.14976
• H Acceptors: 5
• H Donor: 4
• LogD (pH = 5.5): 2.0985756
• LogD (pH = 7.4): 2.0910244
• Log P: 2.0986724
• Molar Refractivity: 72.0188 cm^3
• Polarizability: 27.774485 Å^3
• Polar Surface Area: 90.15 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: Powder

Product Information

• Purity: 98.5