(4aR,6S,7R,8S,8aR)-6-methoxy-2-phenyl-8-{[(2S,3R,4S,5R,6R)-3,4,5-tris(acetyloxy)-6-[(acetyloxy)methyl]oxan-2-yl]oxy}-hexahydro-2H-pyrano[3,2-d][1,3]dioxin-7-yl benzoate

• ChemBase编号: 173541
• 分子式: C35H40O16
• 平均质量: 716.6825
• 单一同位素质量: 716.2316352
• SMILES: [C@H]1([C@@H]([C@H](O[C@H]2[C@H]1OC(OC2)c1ccccc1)OC)OC(=O)c1ccccc1)O[C@H]1[C@H]([C@H]([C@@H]([C@@H](O1)COC(=O)C)OC(=O)C)OC(=O)C)OC(=O)C
• Canonical SMILES: CO[C@H]1O[C@@H]2COC(O[C@H]2[C@@H]([C@@H]1OC(=O)c1ccccc1)O[C@@H]1O[C@@H](COC(=O)C)[C@H]([C@@H]([C@@H]1OC(=O)C)OC(=O)C)OC(=O)C)c1ccccc1
• InChI: InChI=1S/C35H40O16/c1-18(36)42-16-24-26(44-19(2)37)28(45-20(3)38)31(46-21(4)39)35(48-24)51-29-27-25(17-43-33(50-27)23-14-10-7-11-15-23)47-34(41-5)30(29)49-32(40)22-12-8-6-9-13-22/h6-15,24-31,33-35H,16-17H2,1-5H3/t24-,25-,26-,27-,28+,29+,30-,31-,33?,34+,35+/m1/s1
• InChIKey: BULYHPSCLBKULD-VXTYAMQSSA-N

名称和登记号

名称

• IUPAC标准名: (4aR,6S,7R,8S,8aR)-6-methoxy-2-phenyl-8-{[(2S,3R,4S,5R,6R)-3,4,5-tris(acetyloxy)-6-[(acetyloxy)methyl]oxan-2-yl]oxy}-hexahydro-2H-pyrano[3,2-d][1,3]dioxin-7-yl benzoate
• IUPAC传统名: (4aR,6S,7R,8S,8aR)-6-methoxy-2-phenyl-8-{[(2S,3R,4S,5R,6R)-3,4,5-tris(acetyloxy)-6-[(acetyloxy)methyl]oxan-2-yl]oxy}-hexahydro-2H-pyrano[3,2-d][1,3]dioxin-7-yl benzoate
• 别名: Methyl 4,6-O-(Phenylmethylene)-3-O-(2,3,4,6-tetra-O-acetyl-β-D-glucopyranosyl)-α-D-glucopyranoside Benzoate; Methyl 4,6-Di-O-benzylidene-2-O-benzoyl-3-O-(2,3,4,6-tetra-O-acetyl-β-D-glucopyranosid)-α-D-glucopyranoside

登记号

• CAS号: 71238-93-2
• PubChem SID: 164229451
• PubChem CID: 14542621

理论计算性质

• 质子受体: 11
• 质子供体: 0
• LogD (pH = 5.5): 3.3646324
• LogD (pH = 7.4): 3.3646324
• Log P: 3.3646324
• 摩尔折射率: 166.3995 cm^3
• 极化性: 68.36097 Å^3
• 极化表面积: 186.88 Å^2
• 可自由旋转的化学键: 16
• 里宾斯基五规则: false

分子性质

理化性质

• 溶解度: Chloroform; Ethyl Acetate; Methanol
• 外观: Off-White Solid