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

• ChemBase编号: 207470
• 分子式: C26H30O12
• 平均质量: 534.5092
• 单一同位素质量: 534.1737264
• SMILES: [C@H]1([C@H]([C@@H]([C@H](O[C@H]1Oc1c2c(cc(=O)oc2cc(c1)C)CC)COC(=O)C)OC(=O)C)OC(=O)C)OC(=O)C
• Canonical SMILES: CCc1cc(=O)oc2c1c(cc(c2)C)O[C@@H]1O[C@H](COC(=O)C)[C@H]([C@@H]([C@H]1OC(=O)C)OC(=O)C)OC(=O)C
• InChI: InChI=1S/C26H30O12/c1-7-17-10-21(31)36-18-8-12(2)9-19(22(17)18)37-26-25(35-16(6)30)24(34-15(5)29)23(33-14(4)28)20(38-26)11-32-13(3)27/h8-10,20,23-26H,7,11H2,1-6H3/t20-,23-,24+,25-,26-/m1/s1
• InChIKey: WRXNVPRYUWPZJK-DDLBMNSQSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164263380
• PubChem CID: 16401846

理论计算性质

• 质子受体: 7
• 质子供体: 0
• LogD (pH = 5.5): 2.2336125
• LogD (pH = 7.4): 2.2336125
• Log P: 2.2336125
• 摩尔折射率: 126.2041 cm^3
• 极化性: 50.87762 Å^3
• 极化表面积: 149.96 Å^2
• 可自由旋转的化学键: 12
• 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