methyl 5,5-dimethyl-4-[1-(4-methylphenyl)-1-oxopropan-2-yl]-2-oxooxolane-3-carboxylate

• ChemBase编号: 199985
• 分子式: C18H22O5
• 平均质量: 318.36428
• 单一同位素质量: 318.1467238
• SMILES: C1(=O)C(C(C(O1)(C)C)C(C(=O)c1ccc(cc1)C)C)C(=O)OC
• Canonical SMILES: COC(=O)C1C(=O)OC(C1C(C(=O)c1ccc(cc1)C)C)(C)C
• InChI: InChI=1S/C18H22O5/c1-10-6-8-12(9-7-10)15(19)11(2)14-13(16(20)22-5)17(21)23-18(14,3)4/h6-9,11,13-14H,1-5H3
• InChIKey: NQBGFMQBDPKNCW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 5,5-dimethyl-4-[1-(4-methylphenyl)-1-oxopropan-2-yl]-2-oxooxolane-3-carboxylate
• IUPAC传统名: methyl 5,5-dimethyl-4-[1-(4-methylphenyl)-1-oxopropan-2-yl]-2-oxooxolane-3-carboxylate

登记号

• PubChem SID: 164255895
• PubChem CID: 3409860

理论计算性质

• Acid pKa: 13.526633
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.0272224
• LogD (pH = 7.4): 3.0272222
• Log P: 3.0272224
• 摩尔折射率: 84.5967 cm^3
• 极化性: 33.227497 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