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

• ChemBase编号: 207473
• 分子式: C27H32O12
• 平均质量: 548.53578
• 单一同位素质量: 548.18937646
• SMILES: [C@H]1([C@H]([C@@H]([C@H](O[C@H]1Oc1c(c2c(c(cc(=O)o2)CCC)cc1)C)COC(=O)C)OC(=O)C)OC(=O)C)OC(=O)C
• Canonical SMILES: CCCc1cc(=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/C27H32O12/c1-7-8-18-11-22(32)39-23-13(2)20(10-9-19(18)23)37-27-26(36-17(6)31)25(35-16(5)30)24(34-15(4)29)21(38-27)12-33-14(3)28/h9-11,21,24-27H,7-8,12H2,1-6H3/t21-,24-,25+,26-,27-/m1/s1
• InChIKey: XUZASKXKTDZLAB-BYBMWWPSSA-N

名称和登记号

名称

• IUPAC标准名: [(2R,3R,4S,5R,6S)-3,4,5-tris(acetyloxy)-6-[(8-methyl-2-oxo-4-propyl-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-[(8-methyl-2-oxo-4-propylchromen-7-yl)oxy]oxan-2-yl]methyl acetate

登记号

• PubChem SID: 164263383
• PubChem CID: 16401847

理论计算性质

• 质子受体: 7
• 质子供体: 0
• LogD (pH = 5.5): 2.6781812
• LogD (pH = 7.4): 2.6781812
• Log P: 2.6781812
• 摩尔折射率: 130.8051 cm^3
• 极化性: 52.700436 Å^3
• 极化表面积: 149.96 Å^2
• 可自由旋转的化学键: 13
• 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