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

• ChemBase编号: 174380
• 分子式: C25H28O8S
• 平均质量: 488.55002
• 单一同位素质量: 488.15048886
• SMILES: c1(c(c(c(c2c1COC2=O)OS(=O)(=O)c1ccc(cc1)C)C/C=C(/CCC(=O)OC)\C)OC)C
• Canonical SMILES: COC(=O)CC/C(=C/Cc1c(OC)c(C)c2c(c1OS(=O)(=O)c1ccc(cc1)C)C(=O)OC2)/C
• InChI: InChI=1S/C25H28O8S/c1-15-6-10-18(11-7-15)34(28,29)33-24-19(12-8-16(2)9-13-21(26)30-4)23(31-5)17(3)20-14-32-25(27)22(20)24/h6-8,10-11H,9,12-14H2,1-5H3/b16-8+
• InChIKey: UEHFBCOBVAUDFJ-LZYBPNLTSA-N

名称和登记号

名称

• IUPAC标准名: methyl (4E)-6-[6-(^2H₃)methoxy-7-methyl-4-[(4-methylbenzenesulfonyl)oxy]-3-oxo-1,3-dihydro-2-benzofuran-5-yl]-4-methylhex-4-enoate
• IUPAC传统名: methyl (4E)-6-[6-(^2H₃)methoxy-7-methyl-4-[(4-methylbenzenesulfonyl)oxy]-3-oxo-1H-2-benzofuran-5-yl]-4-methylhex-4-enoate
• 别名: (4E)-6-[1,3-Dihydro-6-(methoxy-d3)-7-methyl-4-[[(4-methylphenyl)sulfonyl]oxy]-3-oxo-5-isobenzofuranyl]-4-methyl-4-hexenoic Acid Methyl Ester; Methyl 4'-Tosyl Mycophenoate-6-methyl-d3

登记号

• CAS号: 1185240-84-9
• PubChem SID: 164230290
• PubChem CID: 45039915

理论计算性质

• Acid pKa: 14.818621
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 5.057304
• LogD (pH = 7.4): 5.057304
• Log P: 5.057304
• 摩尔折射率: 127.9452 cm^3
• 极化性: 49.765907 Å^3
• 极化表面积: 105.2 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: false

分子性质

理化性质

• 溶解度: Acetone; Dichloromethane
• 外观: Clear Viscous Oil