2-(2,6,6-trimethyl-4-oxo-4,5,6,7-tetrahydro-1-benzofuran-3-yl)acetyl 2-(2,6,6-trimethyl-4-oxo-4,5,6,7-tetrahydro-1-benzofuran-3-yl)acetate

• ChemBase编号: 190240
• 分子式: C26H30O7
• 平均质量: 454.5122
• 单一同位素质量: 454.1991533
• SMILES: c12c(c(oc1CC(CC2=O)(C)C)C)CC(=O)OC(=O)Cc1c2c(oc1C)CC(CC2=O)(C)C
• Canonical SMILES: O=C(Cc1c(C)oc2c1C(=O)CC(C2)(C)C)OC(=O)Cc1c(C)oc2c1C(=O)CC(C2)(C)C
• InChI: InChI=1S/C26H30O7/c1-13-15(23-17(27)9-25(3,4)11-19(23)31-13)7-21(29)33-22(30)8-16-14(2)32-20-12-26(5,6)10-18(28)24(16)20/h7-12H2,1-6H3
• InChIKey: PJKMHPDXNVOIEW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2,6,6-trimethyl-4-oxo-4,5,6,7-tetrahydro-1-benzofuran-3-yl)acetyl 2-(2,6,6-trimethyl-4-oxo-4,5,6,7-tetrahydro-1-benzofuran-3-yl)acetate
• IUPAC传统名: 2-(2,6,6-trimethyl-4-oxo-5,7-dihydro-1-benzofuran-3-yl)acetyl 2-(2,6,6-trimethyl-4-oxo-5,7-dihydro-1-benzofuran-3-yl)acetate

登记号

• PubChem SID: 164246150
• PubChem CID: 3830540

理论计算性质

• Acid pKa: 16.240551
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.5871847
• LogD (pH = 7.4): 3.5871847
• Log P: 3.3538513
• 摩尔折射率: 121.4998 cm^3
• 极化性: 46.20483 Å^3
• 极化表面积: 103.79 Å^2
• 可自由旋转的化学键: 6
• 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