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

• ChemBase编号: 127277
• 分子式: C28H22O6
• 平均质量: 454.47068
• 单一同位素质量: 454.14163842
• SMILES: c1cc(ccc1/C=C/c1cc(cc2c1C(C(O2)c1ccc(cc1)O)c1cc(cc(c1)O)O)O)O
• Canonical SMILES: Oc1ccc(cc1)/C=C/c1cc(O)cc2c1C(c1cc(O)cc(c1)O)C(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
• InChIKey: FQWLMRXWKZGLFI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[6-hydroxy-2-(4-hydroxyphenyl)-4-[2-(4-hydroxyphenyl)ethenyl]-2,3-dihydro-1-benzofuran-3-yl]benzene-1,3-diol
• IUPAC传统名: epsilon-viniferin
• 别名: Viniferin; epsilon-Viniferin; (-)-epsilon-Viniferin; (-)-(E)-epsilon-viniferin; trans-ε-viniferin; (-)-Trans-epsilon-viniferin; Iso-[epsilon]-viniferin; cis-ε-viniferin; Cis-epsilon-viniferin; Epsilon-Viniferin

登记号

• CAS号: 62218-08-0
• PubChem SID: 162221598
• PubChem CID: 5315232; 5281728
• CHEMBL: 1224875
• Chemspider ID: 4445043
• 维基百科标题: Epsilon-Viniferin

理论计算性质

• Acid pKa: 8.781728
• 质子受体: 6
• 质子供体: 5
• LogD (pH = 5.5): 5.960269
• LogD (pH = 7.4): 5.9426694
• Log P: 5.9604945
• 摩尔折射率: 130.0395 cm^3
• 极化性: 49.257412 Å^3
• 极化表面积: 110.38 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: false