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

• ChemBase编号: 129961
• 分子式: C42H32O9
• 平均质量: 680.69808
• 单一同位素质量: 680.2046326
• SMILES: Oc1cc(/C=C/c2ccc3O[C@H](c4ccc(O)cc4)[C@@H](c4cc(O)cc5c4[C@H](c4cc(O)cc(O)c4)[C@@H](c4ccc(O)cc4)O5)c3c2)cc(O)c1
• Canonical SMILES: Oc1cc2O[C@@H]([C@H](c2c(c1)[C@@H]1[C@H](Oc2c1cc(/C=C/c1cc(O)cc(c1)O)cc2)c1ccc(cc1)O)c1cc(O)cc(c1)O)c1ccc(cc1)O
• InChI: InChI=1S/C42H32O9/c43-27-8-4-24(5-9-27)41-38(26-16-31(47)19-32(48)17-26)40-35(20-33(49)21-37(40)51-41)39-34-15-22(1-2-23-13-29(45)18-30(46)14-23)3-12-36(34)50-42(39)25-6-10-28(44)11-7-25/h1-21,38-39,41-49H/b2-1+/t38-,39+,41+,42+/m0/s1
• InChIKey: BDJSWDYSJPVUJA-DVYDPXLZSA-N

名称和登记号

名称

• IUPAC标准名: 5-[(2S,3S)-4-[(2S,3S)-5-[(E)-2-(3,5-dihydroxyphenyl)ethenyl]-2-(4-hydroxyphenyl)-2,3-dihydro-1-benzofuran-3-yl]-6-hydroxy-2-(4-hydroxyphenyl)-2,3-dihydro-1-benzofuran-3-yl]benzene-1,3-diol
• IUPAC传统名: trans-diptoindonesin B
• 别名: Trans-Diptoindonesin B

登记号

• CAS号: 610757-17-0
• PubChem SID: 162224247
• PubChem CID: 643710; 641676
• 维基百科标题: Trans-Diptoindonesin_B

理论计算性质

• Acid pKa: 8.629951
• 质子受体: 9
• 质子供体: 7
• LogD (pH = 5.5): 8.518278
• LogD (pH = 7.4): 8.493337
• Log P: 8.518598
• 摩尔折射率: 192.6235 cm^3
• 极化性: 73.19667 Å^3
• 极化表面积: 160.07 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: false