(2H3)methyl (4E)-6-[6-(2H3)methoxy-4-(2H3)methyl-7-methyl-3-oxo-1,3-dihydro-2-benzofuran-5-yl]-4-methylhex-4-enoate

• ChemBase编号: 174007
• 分子式: C19H24O5
• 平均质量: 332.39086
• 单一同位素质量: 332.16237387
• SMILES: c1(c(c(c(c2c1COC2=O)C)C/C=C(/CCC(=O)OC)\C)OC)C
• Canonical SMILES: COC(=O)CC/C(=C/Cc1c(OC)c(C)c2c(c1C)C(=O)OC2)/C
• InChI: InChI=1S/C19H24O5/c1-11(7-9-16(20)22-4)6-8-14-12(2)17-15(10-24-19(17)21)13(3)18(14)23-5/h6H,7-10H2,1-5H3/b11-6+
• InChIKey: GSCOBKMPTPIJRW-IZZDOVSWSA-N

名称和登记号

名称

• IUPAC标准名: (^2H₃)methyl (4E)-6-[6-(^2H₃)methoxy-4-(^2H₃)methyl-7-methyl-3-oxo-1,3-dihydro-2-benzofuran-5-yl]-4-methylhex-4-enoate
• IUPAC传统名: (^2H₃)methyl (4E)-6-[6-(^2H₃)methoxy-4-(^2H₃)methyl-7-methyl-3-oxo-1H-2-benzofuran-5-yl]-4-methylhex-4-enoate
• 别名: (4E)-6-(1,3-Dihydro-4,6-dimethoxy-7-methyl-3-oxo-5-isobenzofuranyl)-4-methyl-4-hexenoic Acid Methyl Ester-d9; 6-O-Methyl Mycophenolic Acid Methyl Ester-d9

登记号

• PubChem SID: 164229917
• PubChem CID: 71750472

理论计算性质

• Acid pKa: 15.350705
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.8404782
• LogD (pH = 7.4): 3.8404782
• Log P: 3.8404782
• 摩尔折射率: 93.0628 cm^3
• 极化性: 35.402798 Å^3
• 极化表面积: 61.83 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

分子性质

理化性质

• 溶解度: Chloroform; Dichloromethane; Ethyl Acetate
• 外观: Yellow Oil

详细说明

Toronto Research Chemicals - M323077

Mycophenolic Acid impurity.

参考文献

• Nelson, P., et al.: J. Med. Chem., 33, 833 (1990)
• Ubukata, M., et al.: Bioorg. Med. Chem. Lett., 17, 4767 (1990)