1,3-dimethyl (4R)-2-(2H-1,3-benzodioxol-5-yl)-4-hydroxy-4-methyl-6-oxocyclohexane-1,3-dicarboxylate

• ChemBase编号: 182718
• 分子式: C18H20O8
• 平均质量: 364.3466
• 单一同位素质量: 364.1158176
• SMILES: C1(C([C@@](CC(=O)C1C(=O)OC)(O)C)C(=O)OC)c1cc2c(OCO2)cc1
• Canonical SMILES: COC(=O)C1C(=O)C[C@@](C(C1c1ccc2c(c1)OCO2)C(=O)OC)(C)O
• InChI: InChI=1S/C18H20O8/c1-18(22)7-10(19)14(16(20)23-2)13(15(18)17(21)24-3)9-4-5-11-12(6-9)26-8-25-11/h4-6,13-15,22H,7-8H2,1-3H3/t13?,14?,15?,18-/m1/s1
• InChIKey: AKIVAEMHBBAVNN-NRCYXERYSA-N

名称和登记号

名称

• IUPAC标准名: 1,3-dimethyl (4R)-2-(2H-1,3-benzodioxol-5-yl)-4-hydroxy-4-methyl-6-oxocyclohexane-1,3-dicarboxylate
• IUPAC传统名: 1,3-dimethyl (4R)-2-(2H-1,3-benzodioxol-5-yl)-4-hydroxy-4-methyl-6-oxocyclohexane-1,3-dicarboxylate

登记号

• PubChem SID: 164238628
• PubChem CID: 16395519

理论计算性质

• Acid pKa: 12.0501175
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.2204685
• LogD (pH = 7.4): 1.2204591
• Log P: 0.98713535
• 摩尔折射率: 86.7274 cm^3
• 极化性: 34.704903 Å^3
• 极化表面积: 108.36 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds