4-[2-(4-hydroxy-3-methoxyphenyl)-1,7,8-tris(hydroxymethyl)-4-methoxy-1H,2H,6H,7H,8H,9H-naphtho[2,1-b]furan-9-yl]-2-methoxyphenol

• ChemBase编号: 304606
• 分子式: C30H34O9
• 平均质量: 538.58556
• 单一同位素质量: 538.22028267
• SMILES: c1(c2c(c3c(c1)CC(C(C3c1ccc(c(c1)OC)O)CO)CO)C(C(O2)c1cc(c(cc1)O)OC)CO)OC
• Canonical SMILES: OCC1C(CO)Cc2c(C1c1ccc(c(c1)OC)O)c1C(CO)C(Oc1c(c2)OC)c1ccc(c(c1)OC)O
• InChI: InChI=1S/C30H34O9/c1-36-23-9-15(4-6-21(23)34)26-19(13-32)18(12-31)8-17-11-25(38-3)30-28(27(17)26)20(14-33)29(39-30)16-5-7-22(35)24(10-16)37-2/h4-7,9-11,18-20,26,29,31-35H,8,12-14H2,1-3H3
• InChIKey: BEMKEMOWLZXDHN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[2-(4-hydroxy-3-methoxyphenyl)-1,7,8-tris(hydroxymethyl)-4-methoxy-1H,2H,6H,7H,8H,9H-naphtho[2,1-b]furan-9-yl]-2-methoxyphenol
• IUPAC传统名: 4-[2-(4-hydroxy-3-methoxyphenyl)-1,7,8-tris(hydroxymethyl)-4-methoxy-1H,2H,6H,7H,8H,9H-naphtho[2,1-b]furan-9-yl]-2-methoxyphenol
• 别名: BBP00831

理论计算性质

• Acid pKa: 9.6740465
• 质子受体: 9
• 质子供体: 5
• LogD (pH = 5.5): 2.2590466
• LogD (pH = 7.4): 2.256783
• Log P: 2.2590754
• 摩尔折射率: 144.6929 cm^3
• 极化性: 55.734665 Å^3
• 极化表面积: 138.07 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: false

分子性质

理化性质

• 外观: Powder