methyl 5,5-dimethyl-2-oxo-4-(1-oxo-1-phenylpropan-2-yl)oxolane-3-carboxylate

• ChemBase编号: 199822
• 分子式: C17H20O5
• 平均质量: 304.3377
• 单一同位素质量: 304.13107374
• SMILES: C1(=O)C(C(C(O1)(C)C)C(C(=O)c1ccccc1)C)C(=O)OC
• Canonical SMILES: COC(=O)C1C(=O)OC(C1C(C(=O)c1ccccc1)C)(C)C
• InChI: InChI=1S/C17H20O5/c1-10(14(18)11-8-6-5-7-9-11)13-12(15(19)21-4)16(20)22-17(13,2)3/h5-10,12-13H,1-4H3
• InChIKey: GKFCOOTYWRPLRI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 5,5-dimethyl-2-oxo-4-(1-oxo-1-phenylpropan-2-yl)oxolane-3-carboxylate
• IUPAC传统名: methyl 5,5-dimethyl-2-oxo-4-(1-oxo-1-phenylpropan-2-yl)oxolane-3-carboxylate

登记号

• PubChem SID: 164255732
• PubChem CID: 2958003

理论计算性质

• Acid pKa: 13.417231
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.513801
• LogD (pH = 7.4): 2.5138006
• Log P: 2.513801
• 摩尔折射率: 79.5555 cm^3
• 极化性: 31.467768 Å^3
• 极化表面积: 69.67 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