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

• ChemBase编号: 173527
• 分子式: C24H26O8S
• 平均质量: 474.52344
• 单一同位素质量: 474.13483879
• SMILES: c1(c(c(c2c(c1C)COC2=O)OS(=O)(=O)c1ccc(cc1)C)C/C=C(/CCC(=O)OC)\C)O
• Canonical SMILES: COC(=O)CC/C(=C/Cc1c(O)c(C)c2c(c1OS(=O)(=O)c1ccc(cc1)C)C(=O)OC2)/C
• InChI: InChI=1S/C24H26O8S/c1-14-5-9-17(10-6-14)33(28,29)32-23-18(11-7-15(2)8-12-20(25)30-4)22(26)16(3)19-13-31-24(27)21(19)23/h5-7,9-10,26H,8,11-13H2,1-4H3/b15-7+
• InChIKey: KVUPZJOYMPITMD-VIZOYTHASA-N

名称和登记号

名称

• IUPAC标准名: methyl (4E)-6-{6-hydroxy-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-hydroxy-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-hydroxy-7-methyl-4-[[(4-methylphenyl)sulfonyl]oxy]-3-oxo-5-isobenzofuranyl]-4-methyl-4-hexenoic Acid; Methyl 6'-Desmethyl-4'-tosylmycophenolate

登记号

• CAS号: 171808-04-1
• PubChem SID: 164229437
• PubChem CID: 10672181

理论计算性质

• Acid pKa: 8.035829
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 4.9101567
• LogD (pH = 7.4): 4.821784
• Log P: 4.91141
• 摩尔折射率: 123.4629 cm^3
• 极化性: 47.862762 Å^3
• 极化表面积: 116.2 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

分子性质

理化性质

• 溶解度: Dichloromethane
• 外观: Slight Yellow Foam