(4E)-6-{6-hydroxy-7-methyl-4-[(4-methylbenzenesulfonyl)oxy]-3-oxo-1,3-dihydro-2-benzofuran-5-yl}-4-methylhex-4-enoic acid

• ChemBase编号: 166596
• 分子式: C23H24O8S
• 平均质量: 460.49686
• 单一同位素质量: 460.11918873
• SMILES: c1(c(c(c(c2c1COC2=O)OS(=O)(=O)c1ccc(cc1)C)C/C=C(/CCC(=O)O)\C)O)C
• Canonical SMILES: OC(=O)CC/C(=C/Cc1c(OS(=O)(=O)c2ccc(cc2)C)c2C(=O)OCc2c(c1O)C)/C
• InChI: InChI=1S/C23H24O8S/c1-13-4-8-16(9-5-13)32(28,29)31-22-17(10-6-14(2)7-11-19(24)25)21(26)15(3)18-12-30-23(27)20(18)22/h4-6,8-9,26H,7,10-12H2,1-3H3,(H,24,25)/b14-6+
• InChIKey: ATGXPGLZKZKOOJ-MKMNVTDBSA-N

名称和登记号

名称

• IUPAC标准名: (4E)-6-{6-hydroxy-7-methyl-4-[(4-methylbenzenesulfonyl)oxy]-3-oxo-1,3-dihydro-2-benzofuran-5-yl}-4-methylhex-4-enoic acid
• IUPAC传统名: (4E)-6-{6-hydroxy-7-methyl-4-[(4-methylbenzenesulfonyl)oxy]-3-oxo-1H-2-benzofuran-5-yl}-4-methylhex-4-enoic acid
• 别名: (E)-6-[1,3-Dihydro-6-hydroxy-7-methyl-4-[[(4-methylphenyl)sulfonyl]oxy]-3-oxo-5-isobenzofuranyl]-4-methyl-4-hexenoic Acid; 4'-Desmethyl-6'-tosylmycophenolic Acid

登记号

• CAS号: 171808-03-0
• PubChem SID: 162260729
• PubChem CID: 10671651

理论计算性质

• Acid pKa: 3.2936995
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 2.5754375
• LogD (pH = 7.4): 1.2484641
• Log P: 4.765516
• 摩尔折射率: 118.6938 cm^3
• 极化性: 45.787056 Å^3
• 极化表面积: 127.2 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

分子性质

理化性质

• 溶解度: Dichloromethane
• 外观: Off-White Solid