[(2R,3R,4S,5R,6S)-3,4,5-tris(acetyloxy)-6-{[(1R,2S,6S,7R,8R)-4,4-dimethyl-3,5,10,11-tetraoxatricyclo[6.2.1.02,6]undecan-7-yl]oxy}oxan-2-yl]methyl acetate

• ChemBase编号: 178202
• 分子式: C23H32O14
• 平均质量: 532.49178
• 单一同位素质量: 532.1792057
• SMILES: [C@@H]12[C@H]([C@H]3[C@@H]([C@H](O1)OC2)OC(C)(O3)C)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]3CO[C@@H](O3)[C@@H]3[C@H]2OC(O3)(C)C)[C@H]([C@H]([C@@H]1OC(=O)C)OC(=O)C)OC(=O)C
• InChI: InChI=1S/C23H32O14/c1-9(24)28-7-13-15(30-10(2)25)17(31-11(3)26)19(32-12(4)27)22(34-13)35-16-14-8-29-21(33-14)20-18(16)36-23(5,6)37-20/h13-22H,7-8H2,1-6H3/t13-,14-,15-,16-,17+,18+,19-,20+,21-,22+/m1/s1
• InChIKey: FRBBVUORQLNNAB-FLWMQKIGSA-N

名称和登记号

名称

• IUPAC标准名: [(2R,3R,4S,5R,6S)-3,4,5-tris(acetyloxy)-6-{[(1R,2S,6S,7R,8R)-4,4-dimethyl-3,5,10,11-tetraoxatricyclo[6.2.1.0^2,^6]undecan-7-yl]oxy}oxan-2-yl]methyl acetate
• IUPAC传统名: [(2R,3R,4S,5R,6S)-3,4,5-tris(acetyloxy)-6-{[(1R,2S,6S,7R,8R)-4,4-dimethyl-3,5,10,11-tetraoxatricyclo[6.2.1.0^2,^6]undecan-7-yl]oxy}oxan-2-yl]methyl acetate
• 别名: 4-O-β-(2,3,4,6-Tetra-O-acetyl-D-galactopyranosyl)-(1',6'-anhydro-D-mannopyranoside)

登记号

• PubChem SID: 164234112
• PubChem CID: 71752386

理论计算性质

• 质子受体: 10
• 质子供体: 0
• LogD (pH = 5.5): -0.07474504
• LogD (pH = 7.4): -0.07474504
• Log P: -0.07474504
• 摩尔折射率: 113.6396 cm^3
• 极化性: 47.897476 Å^3
• 极化表面积: 160.58 Å^2
• 可自由旋转的化学键: 11
• 里宾斯基五规则: false

分子性质

理化性质

• 外观: Colourless Solid