methyl (2S,3S,4S,5R,6S)-3,4,5-tris(acetyloxy)-6-(2-methoxy-4-methylphenoxy)oxane-2-carboxylate

• ChemBase编号: 162933
• 分子式: C21H26O11
• 平均质量: 454.42454
• 单一同位素质量: 454.14751165
• SMILES: c1(c(ccc(c1)C)O[C@@H]1O[C@H]([C@H]([C@@H]([C@@H]1OC(=O)C)OC(=O)C)OC(=O)C)C(=O)OC)OC
• Canonical SMILES: COC(=O)[C@@H]1O[C@@H](Oc2ccc(cc2OC)C)[C@H]([C@H]([C@@H]1OC(=O)C)OC(=O)C)OC(=O)C
• InChI: InChI=1S/C21H26O11/c1-10-7-8-14(15(9-10)26-5)31-21-19(30-13(4)24)17(29-12(3)23)16(28-11(2)22)18(32-21)20(25)27-6/h7-9,16-19,21H,1-6H3/t16-,17-,18-,19+,21+/m0/s1
• InChIKey: JCBSQLMOJQIIBN-VDRZXAFZSA-N

名称和登记号

名称

• IUPAC标准名: methyl (2S,3S,4S,5R,6S)-3,4,5-tris(acetyloxy)-6-(2-methoxy-4-methylphenoxy)oxane-2-carboxylate
• IUPAC传统名: methyl (2S,3S,4S,5R,6S)-3,4,5-tris(acetyloxy)-6-(2-methoxy-4-methylphenoxy)oxane-2-carboxylate
• 别名: 4-Bromo-2-methoxyphenyl β-D-Glucopyranosiduronic Acid Triacetate Methyl Ester

登记号

• PubChem SID: 162257068
• PubChem CID: 71314252

理论计算性质

• 质子受体: 7
• 质子供体: 0
• LogD (pH = 5.5): 1.5469073
• LogD (pH = 7.4): 1.5469073
• Log P: 1.5469073
• 摩尔折射率: 103.7787 cm^3
• 极化性: 42.522064 Å^3
• 极化表面积: 132.89 Å^2
• 可自由旋转的化学键: 11
• 里宾斯基五规则: true

分子性质

理化性质

• 溶解度: Chloroform; Dichloromethane; Dimethyl Formamide; Ethyl Acetate; Methanol
• 外观: Whgite Crystals