5-[(2R,3R)-7-hydroxy-5-[(2S,3S)-6-hydroxy-2-(4-hydroxyphenyl)-4-[2-(4-hydroxyphenyl)ethenyl]-2,3-dihydro-1-benzofuran-3-yl]-2-(4-hydroxyphenyl)-2,3-dihydro-1-benzofuran-3-yl]benzene-1,3-diol

• ChemBase编号: 128420
• 分子式: C42H32O9
• 平均质量: 680.69808
• 单一同位素质量: 680.2046326
• SMILES: Oc1ccc(cc1)/C=C\c1cc(O)cc2O[C@H](c3ccc(O)cc3)[C@@H](c3cc4c(O[C@@H](c5ccc(O)cc5)[C@@H]4c4cc(O)cc(O)c4)c(O)c3)c12
• Canonical SMILES: Oc1ccc(cc1)[C@H]1Oc2c([C@@H]1c1cc(O)c3c(c1)[C@@H](c1cc(O)cc(c1)O)[C@@H](O3)c1ccc(cc1)O)c(/C=C\c1ccc(cc1)O)cc(c2)O
• InChI: InChI=1S/C42H32O9/c43-28-9-2-22(3-10-28)1-4-25-15-33(48)21-36-38(25)39(41(50-36)24-7-13-30(45)14-8-24)27-18-34-37(26-16-31(46)20-32(47)17-26)40(51-42(34)35(49)19-27)23-5-11-29(44)12-6-23/h1-21,37,39-41,43-49H/t37-,39+,40+,41-/m1/s1
• InChIKey: OBOUYBKGROJMIK-IWMSRDFMSA-N

名称和登记号

名称

• IUPAC标准名: 5-[(2R,3R)-7-hydroxy-5-[(2S,3S)-6-hydroxy-2-(4-hydroxyphenyl)-4-[2-(4-hydroxyphenyl)ethenyl]-2,3-dihydro-1-benzofuran-3-yl]-2-(4-hydroxyphenyl)-2,3-dihydro-1-benzofuran-3-yl]benzene-1,3-diol
• IUPAC传统名: 5-[(2R,3R)-7-hydroxy-5-[(2S,3S)-6-hydroxy-2-(4-hydroxyphenyl)-4-[2-(4-hydroxyphenyl)ethenyl]-2,3-dihydro-1-benzofuran-3-yl]-2-(4-hydroxyphenyl)-2,3-dihydro-1-benzofuran-3-yl]benzene-1,3-diol
• 别名: Z-miyabenol C; E-cis-miyabenol C; Miyabenol C

登记号

• CAS号: 109605-83-6
• PubChem SID: 162222727
• PubChem CID: 71308240
• 维基百科标题: Miyabenol_C

理论计算性质

• Acid pKa: 8.670155
• 质子受体: 9
• 质子供体: 7
• LogD (pH = 5.5): 8.518307
• LogD (pH = 7.4): 8.495541
• Log P: 8.518598
• 摩尔折射率: 192.6235 cm^3
• 极化性: 73.19789 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

分子性质

安全信息

• 安全公开号: R