(2S,3R,4S,5S,6R)-2-{[(4aR,6S,7R,8R,8aR)-7-hydroxy-6-methoxy-2-phenyl-hexahydro-2H-pyrano[3,2-d][1,3]dioxin-8-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol

• ChemBase编号: 173542
• 分子式: C20H28O11
• 平均质量: 444.42972
• 单一同位素质量: 444.16316172
• SMILES: [C@H]1([C@@H]([C@H](O[C@H]2[C@H]1OC(OC2)c1ccccc1)OC)O)O[C@H]1[C@H]([C@H]([C@@H]([C@@H](O1)CO)O)O)O
• Canonical SMILES: CO[C@H]1O[C@@H]2COC(O[C@H]2[C@@H]([C@@H]1O)O[C@@H]1O[C@@H](CO)[C@H]([C@@H]([C@@H]1O)O)O)c1ccccc1
• InChI: InChI=1S/C20H28O11/c1-26-19-15(25)17(31-20-14(24)13(23)12(22)10(7-21)28-20)16-11(29-19)8-27-18(30-16)9-5-3-2-4-6-9/h2-6,10-25H,7-8H2,1H3/t10-,11-,12-,13+,14-,15-,16-,17-,18?,19+,20+/m1/s1
• InChIKey: URHVSGAXRNLQCN-SAULUABOSA-N

名称和登记号

名称

• IUPAC标准名: (2S,3R,4S,5S,6R)-2-{[(4aR,6S,7R,8R,8aR)-7-hydroxy-6-methoxy-2-phenyl-hexahydro-2H-pyrano[3,2-d][1,3]dioxin-8-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol
• IUPAC传统名: (2S,3R,4S,5S,6R)-2-{[(4aR,6S,7R,8R,8aR)-7-hydroxy-6-methoxy-2-phenyl-hexahydro-2H-pyrano[3,2-d][1,3]dioxin-8-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol
• 别名: Methyl 4,6-Di-O-benzylidene-3-O-(β-D-glucopyranoside)-α-D-glucopyranoside

登记号

• CAS号: 72656-05-4
• PubChem SID: 164229452
• PubChem CID: 71750291

理论计算性质

• 极化表面积: 156.53 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: false
• Acid pKa: 11.9771
• 质子受体: 11
• 质子供体: 5
• LogD (pH = 5.5): -0.89516926
• LogD (pH = 7.4): -0.8951806
• Log P: -0.8951691
• 摩尔折射率: 99.9715 cm^3
• 极化性: 41.46218 Å^3

分子性质

理化性质

• 溶解度: Chloroform; Methanol; Water
• 外观: White Solid