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

• ChemBase编号: 199205
• 分子式: C18H22O6
• 平均质量: 334.36368
• 单一同位素质量: 334.14163842
• SMILES: C1(=O)C(C(C(O1)(C)C)C(C(=O)c1ccc(cc1)OC)C)C(=O)OC
• Canonical SMILES: COC(=O)C1C(=O)OC(C1C(C(=O)c1ccc(cc1)OC)C)(C)C
• InChI: InChI=1S/C18H22O6/c1-10(15(19)11-6-8-12(22-4)9-7-11)14-13(16(20)23-5)17(21)24-18(14,2)3/h6-10,13-14H,1-5H3
• InChIKey: YRJKFBGFNIASNU-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164255115
• PubChem CID: 5179577

理论计算性质

• Acid pKa: 13.554993
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.3561296
• LogD (pH = 7.4): 2.3561294
• Log P: 2.3561296
• 摩尔折射率: 86.0187 cm^3
• 极化性: 34.00807 Å^3
• 极化表面积: 78.9 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: Rare Derivatives of Natural Compounds