[(2R,3R,4S,5S,6R)-6-[(4'aR,6'S,7'S,8'R,8'aR)-6'-(4-nitrophenoxy)-hexahydrospiro[cyclohexane-1,2'-pyrano[3,2-d][1,3]dioxine]-7'-oloxy]-3,4,5-tris(acetyloxy)oxan-2-yl]methyl acetate

• ChemBase编号: 175384
• 分子式: C32H41NO17
• 平均质量: 711.66444
• 单一同位素质量: 711.23744886
• SMILES: [C@H]1([C@@H]([C@@H](O[C@H]2[C@H]1OC1(OC2)CCCCC1)Oc1ccc(cc1)[N+](=O)[O-])O)O[C@H]1O[C@H]([C@H]([C@@H]([C@@H]1OC(=O)C)OC(=O)C)OC(=O)C)COC(=O)C
• Canonical SMILES: CC(=O)OC[C@@H]1O[C@H](O[C@@H]2[C@H](O)[C@H](Oc3ccc(cc3)[N+](=O)[O-])O[C@H]3[C@H]2OC2(CCCCC2)OC3)[C@H]([C@H]([C@@H]1OC(=O)C)OC(=O)C)OC(=O)C
• InChI: InChI=1S/C32H41NO17/c1-16(34)41-14-22-25(43-17(2)35)28(44-18(3)36)29(45-19(4)37)31(48-22)49-27-24(38)30(46-21-10-8-20(9-11-21)33(39)40)47-23-15-42-32(50-26(23)27)12-6-5-7-13-32/h8-11,22-31,38H,5-7,12-15H2,1-4H3/t22-,23-,24+,25-,26-,27-,28+,29+,30-,31-/m1/s1
• InChIKey: PFVIMOHQGFNKCN-JXKBUMJTSA-N

名称和登记号

名称

• IUPAC标准名: [(2R,3R,4S,5S,6R)-6-[(4'aR,6'S,7'S,8'R,8'aR)-6'-(4-nitrophenoxy)-hexahydrospiro[cyclohexane-1,2'-pyrano[3,2-d][1,3]dioxine]-7'-oloxy]-3,4,5-tris(acetyloxy)oxan-2-yl]methyl acetate
• IUPAC传统名: [(2R,3R,4S,5S,6R)-6-[(4'aR,6'S,7'S,8'R,8'aR)-6'-(4-nitrophenoxy)-hexahydrospiro[cyclohexane-1,2'-pyrano[3,2-d][1,3]dioxine]-7'-oloxy]-3,4,5-tris(acetyloxy)oxan-2-yl]methyl acetate
• 别名: p-Nitrophenyl 3-O-(2,3,4,6-Tetra-O-acetyl-α-D-mannopyranosyl)-4,6-O-cyclohexylidene-β-D-mannopyranoside

登记号

• PubChem SID: 164231294
• PubChem CID: 71307227

理论计算性质

• Acid pKa: 12.342428
• 质子受体: 13
• 质子供体: 1
• LogD (pH = 5.5): 2.2922761
• LogD (pH = 7.4): 2.2922714
• Log P: 2.2922761
• 摩尔折射率: 160.4707 cm^3
• 极化性: 65.48858 Å^3
• 极化表面积: 226.63 Å^2
• 可自由旋转的化学键: 14
• 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: White Foam