tert-butyl 2-{[3-(2-methoxy-2-oxoethyl)-4,8-dimethyl-2-oxo-2H-chromen-7-yl]oxy}acetate

• ChemBase编号: 197373
• 分子式: C20H24O7
• 平均质量: 376.40036
• 单一同位素质量: 376.15220311
• SMILES: c12oc(=O)c(c(c1ccc(c2C)OCC(=O)OC(C)(C)C)C)CC(=O)OC
• Canonical SMILES: COC(=O)Cc1c(=O)oc2c(c1C)ccc(c2C)OCC(=O)OC(C)(C)C
• InChI: InChI=1S/C20H24O7/c1-11-13-7-8-15(25-10-17(22)27-20(3,4)5)12(2)18(13)26-19(23)14(11)9-16(21)24-6/h7-8H,9-10H2,1-6H3
• InChIKey: JVDYQMVLIBIKMD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: tert-butyl 2-{[3-(2-methoxy-2-oxoethyl)-4,8-dimethyl-2-oxo-2H-chromen-7-yl]oxy}acetate
• IUPAC传统名: tert-butyl 2-{[3-(2-methoxy-2-oxoethyl)-4,8-dimethyl-2-oxochromen-7-yl]oxy}acetate

登记号

• PubChem SID: 164253283
• PubChem CID: 1750980

理论计算性质

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.7821128
• LogD (pH = 7.4): 2.7821128
• Log P: 2.7821128
• 摩尔折射率: 97.3869 cm^3
• 极化性: 38.14653 Å^3
• 极化表面积: 88.13 Å^2
• 可自由旋转的化学键: 8
• 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