[(2R,3R,4R,5S,6S)-3,4,5-tris(acetyloxy)-6-[5,7-bis(acetyloxy)-2-oxo-2H-chromen-6-yl]oxan-2-yl]methyl acetate

• ChemBase编号: 187868
• 分子式: C27H28O15
• 平均质量: 592.50222
• 单一同位素质量: 592.1428202
• SMILES: c1([C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)COC(=O)C)OC(=O)C)OC(=O)C)OC(=O)C)c(c2c(oc(=O)cc2)cc1OC(=O)C)OC(=O)C
• Canonical SMILES: CC(=O)OC[C@H]1O[C@H]([C@@H]([C@H]([C@@H]1OC(=O)C)OC(=O)C)OC(=O)C)c1c(OC(=O)C)cc2c(c1OC(=O)C)ccc(=O)o2
• InChI: InChI=1S/C27H28O15/c1-11(28)35-10-20-24(38-14(4)31)26(39-15(5)32)27(40-16(6)33)25(42-20)22-19(36-12(2)29)9-18-17(7-8-21(34)41-18)23(22)37-13(3)30/h7-9,20,24-27H,10H2,1-6H3/t20-,24-,25+,26+,27+/m1/s1
• InChIKey: ODBNKIQVXUKUDR-GZCVLSHOSA-N

名称和登记号

名称

• IUPAC标准名: [(2R,3R,4R,5S,6S)-3,4,5-tris(acetyloxy)-6-[5,7-bis(acetyloxy)-2-oxo-2H-chromen-6-yl]oxan-2-yl]methyl acetate
• IUPAC传统名: [(2R,3R,4R,5S,6S)-3,4,5-tris(acetyloxy)-6-[5,7-bis(acetyloxy)-2-oxochromen-6-yl]oxan-2-yl]methyl acetate

登记号

• PubChem SID: 164243778
• PubChem CID: 16396909

理论计算性质

• 质子受体: 8
• 质子供体: 0
• LogD (pH = 5.5): 0.0050623002
• LogD (pH = 7.4): 0.0050623002
• Log P: 0.0050623002
• 摩尔折射率: 133.5377 cm^3
• 极化性: 53.799328 Å^3
• 极化表面积: 193.33 Å^2
• 可自由旋转的化学键: 14
• 里宾斯基五规则: false

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds