3-[5-(2,3-dimethylbutan-2-yl)-3-methyl-2-oxocyclohexyl]-6,7-dimethoxy-1,3-dihydro-2-benzofuran-1-one

• ChemBase编号: 199327
• 分子式: C23H32O5
• 平均质量: 388.49718
• 单一同位素质量: 388.22497412
• SMILES: c12C(=O)OC(C3C(=O)C(CC(C3)C(C(C)C)(C)C)C)c1ccc(c2OC)OC
• Canonical SMILES: COc1ccc2c(c1OC)C(=O)OC2C1CC(CC(C1=O)C)C(C(C)C)(C)C
• InChI: InChI=1S/C23H32O5/c1-12(2)23(4,5)14-10-13(3)19(24)16(11-14)20-15-8-9-17(26-6)21(27-7)18(15)22(25)28-20/h8-9,12-14,16,20H,10-11H2,1-7H3
• InChIKey: JQRKTVYMLPNBDE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[5-(2,3-dimethylbutan-2-yl)-3-methyl-2-oxocyclohexyl]-6,7-dimethoxy-1,3-dihydro-2-benzofuran-1-one
• IUPAC传统名: 3-[5-(2,3-dimethylbutan-2-yl)-3-methyl-2-oxocyclohexyl]-6,7-dimethoxy-3H-2-benzofuran-1-one

登记号

• PubChem SID: 164255237
• PubChem CID: 3715283

理论计算性质

• Acid pKa: 14.055831
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 5.134589
• LogD (pH = 7.4): 5.134589
• Log P: 5.134589
• 摩尔折射率: 107.4672 cm^3
• 极化性: 42.34068 Å^3
• 极化表面积: 61.83 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: false

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds