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

• ChemBase编号: 130164
• 分子式: C56H42O12
• 平均质量: 906.92548
• 单一同位素质量: 906.26762678
• SMILES: c1cc(ccc1C1C(c2c(O1)ccc(c2)/C=C/c1cc(cc2c1C(C(O2)c1ccc(cc1)O)c1cc(cc(c1)O)O)O)c1cc2c(C(C(O2)c2ccc(cc2)O)c2cc(cc(c2)O)O)c(c1)O)O
• Canonical SMILES: Oc1ccc(cc1)C1Oc2c(C1c1cc(O)c3c(c1)OC(C3c1cc(O)cc(c1)O)c1ccc(cc1)O)cc(cc2)/C=C/c1cc(O)cc2c1C(c1cc(O)cc(c1)O)C(O2)c1ccc(cc1)O
• InChI: InChI=1S/C56H42O12/c57-36-10-4-29(5-11-36)54-49(35-23-45(65)53-47(24-35)67-56(31-8-14-38(59)15-9-31)52(53)34-21-41(62)26-42(63)22-34)44-17-28(2-16-46(44)66-54)1-3-32-18-43(64)27-48-50(32)51(33-19-39(60)25-40(61)20-33)55(68-48)30-6-12-37(58)13-7-30/h1-27,49,51-52,54-65H
• InChIKey: SPRFPODGXUUTIB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[4-(2-{3-[3-(3,5-dihydroxyphenyl)-4-hydroxy-2-(4-hydroxyphenyl)-2,3-dihydro-1-benzofuran-6-yl]-2-(4-hydroxyphenyl)-2,3-dihydro-1-benzofuran-5-yl}ethenyl)-6-hydroxy-2-(4-hydroxyphenyl)-2,3-dihydro-1-benzofuran-3-yl]benzene-1,3-diol
• IUPAC传统名: vitisin B (stilbenoid)
• 别名: R-Viniferin; Vitisin B (stilbenoid)

登记号

• PubChem SID: 162224448
• PubChem CID: 71308302; 16133855
• 维基百科标题: Vitisin_B_(stilbenoid)

理论计算性质

• 极化表面积: 209.76 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: false
• Acid pKa: 8.589418
• 质子受体: 12
• 质子供体: 9
• LogD (pH = 5.5): 11.07635
• LogD (pH = 7.4): 11.048958
• Log P: 11.076701
• 摩尔折射率: 255.2075 cm^3
• 极化性: 97.13764 Å^3