[(2R,3R,4S,5R,6S)-3,4,5-tris(acetyloxy)-6-[(4-ethyl-8-methyl-2-oxo-2H-chromen-7-yl)oxy]oxan-2-yl]methyl acetate

• ChemBase编号: 207699
• 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]1Oc1c(c2c(c(cc(=O)o2)CC)cc1)C)COC(=O)C)OC(=O)C)OC(=O)C)OC(=O)C
• Canonical SMILES: CCc1cc(=O)oc2c1ccc(c2C)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)38-22-12(2)19(9-8-18(17)22)36-26-25(35-16(6)30)24(34-15(5)29)23(33-14(4)28)20(37-26)11-32-13(3)27/h8-10,20,23-26H,7,11H2,1-6H3/t20-,23-,24+,25-,26-/m1/s1
• InChIKey: DRTWYOMLVCKCMG-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-8-methyl-2-oxo-2H-chromen-7-yl)oxy]oxan-2-yl]methyl acetate
• IUPAC传统名: [(2R,3R,4S,5R,6S)-3,4,5-tris(acetyloxy)-6-[(4-ethyl-8-methyl-2-oxochromen-7-yl)oxy]oxan-2-yl]methyl acetate

登记号

• PubChem SID: 164263609
• PubChem CID: 16401901

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: 50.87758 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