3-(ethoxycarbonyl)-2,3-bis(6-methoxy-1,2,3,4-tetrahydronaphthalen-2-yl)pentanoate

• ChemBase编号: 796244
• 分子式: C30H37O6-
• 平均质量: 493.61118
• 单一同位素质量: 493.2590139
• SMILES: C(C(=O)OCC)(C1CCc2c(ccc(c2)OC)C1)(C(C(=O)[O-])C1CCc2c(ccc(c2)OC)C1)CC
• Canonical SMILES: CCOC(=O)C(C(C1CCc2c(C1)ccc(c2)OC)C(=O)[O-])(C1CCc2c(C1)ccc(c2)OC)CC
• InChI: InChI=1S/C30H38O6/c1-5-30(29(33)36-6-2,24-12-9-22-18-26(35-4)14-11-20(22)16-24)27(28(31)32)23-8-7-21-17-25(34-3)13-10-19(21)15-23/h10-11,13-14,17-18,23-24,27H,5-9,12,15-16H2,1-4H3,(H,31,32)/p-1
• InChIKey: GTVCGIPDTJMLBZ-UHFFFAOYSA-M

名称和登记号

名称

• IUPAC标准名: 3-(ethoxycarbonyl)-2,3-bis(6-methoxy-1,2,3,4-tetrahydronaphthalen-2-yl)pentanoate
• IUPAC传统名: 3-(ethoxycarbonyl)-2,3-bis(6-methoxy-1,2,3,4-tetrahydronaphthalen-2-yl)pentanoate
• 别名: ethyl 2-(6-methoxy-1,2,3,4-tetrahydronaphthalen-2-yl)acetate(6-methoxy-1,2,3,4-tetrahydro-naphthalen-2-yl)-acetic acid ethyl ester

登记号

• CAS号: 108975-09-3

理论计算性质

• Acid pKa: 4.1987906
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 5.274914
• LogD (pH = 7.4): 3.5604649
• Log P: 6.5947437
• 摩尔折射率: 149.2384 cm^3
• 极化性: 53.974926 Å^3
• 极化表面积: 84.89 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: false

分子性质

产品相关信息

• 纯度: 98%