5-[(2R,3R)-6-hydroxy-2-(4-hydroxyphenyl)-4-[(E)-2-(4-hydroxyphenyl)ethenyl]-2,3-dihydro-1-benzofuran-3-yl]benzene-1,3-diol

• ChemBase ID: 304136
• Molecular Formular: C28H22O6
• Molecular Mass: 454.47068
• Monoisotopic Mass: 454.14163842
• SMILES: c12c(cc(cc1/C=C/c1ccc(cc1)O)O)O[C@H]([C@@H]2c1cc(cc(c1)O)O)c1ccc(cc1)O
• Canonical SMILES: Oc1ccc(cc1)/C=C/c1cc(O)cc2c1[C@@H](c1cc(O)cc(c1)O)[C@@H](O2)c1ccc(cc1)O
• InChI: InChI=1S/C28H22O6/c29-20-7-2-16(3-8-20)1-4-18-11-24(33)15-25-26(18)27(19-12-22(31)14-23(32)13-19)28(34-25)17-5-9-21(30)10-6-17/h1-15,27-33H/b4-1+/t27-,28+/m1/s1
• InChIKey: FQWLMRXWKZGLFI-YVYUXZJTSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[(2R,3R)-6-hydroxy-2-(4-hydroxyphenyl)-4-[(E)-2-(4-hydroxyphenyl)ethenyl]-2,3-dihydro-1-benzofuran-3-yl]benzene-1,3-diol
• IUPAC Traditional name: epsilon-viniferin
• Synonyms: epsilon-Viniferin; ε-Viniferin

Database IDs

• CAS Number: 62218-08-0

CALCULATED PROPERTIES

• Acid pKa: 8.781728
• H Acceptors: 6
• H Donor: 5
• LogD (pH = 5.5): 5.960269
• LogD (pH = 7.4): 5.9426694
• Log P: 5.9604945
• Molar Refractivity: 130.0395 cm^3
• Polarizability: 49.257412 Å^3
• Polar Surface Area: 110.38 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Apperance: Powder

Product Information

• Purity: 97.5