(1R,2R)-1-(acetyloxy)-1-(7-methoxy-2-oxo-2H-chromen-8-yl)-3-methylbut-3-en-2-yl acetate

• ChemBase编号: 304322
• 分子式: C19H20O7
• 平均质量: 360.3579
• 单一同位素质量: 360.12090298
• SMILES: c1c(c(c2c(c1)ccc(=O)o2)[C@H]([C@@H](C(=C)C)OC(=O)C)OC(=O)C)OC
• Canonical SMILES: COc1ccc2c(c1[C@H]([C@@H](C(=C)C)OC(=O)C)OC(=O)C)oc(=O)cc2
• InChI: InChI=1S/C19H20O7/c1-10(2)17(24-11(3)20)19(25-12(4)21)16-14(23-5)8-6-13-7-9-15(22)26-18(13)16/h6-9,17,19H,1H2,2-5H3/t17-,19-/m1/s1
• InChIKey: UXEHZTFFWWQEAU-IEBWSBKVSA-N

名称和登记号

名称

• IUPAC标准名: (1R,2R)-1-(acetyloxy)-1-(7-methoxy-2-oxo-2H-chromen-8-yl)-3-methylbut-3-en-2-yl acetate
• IUPAC传统名: (1R,2R)-1-(acetyloxy)-1-(7-methoxy-2-oxochromen-8-yl)-3-methylbut-3-en-2-yl acetate
• 别名: NPD; Murrangatin diacetate

登记号

• CAS号: 51650-59-0

理论计算性质

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.1446326
• LogD (pH = 7.4): 2.1446326
• Log P: 2.1446326
• 摩尔折射率: 92.2081 cm^3
• 极化性: 36.134823 Å^3
• 极化表面积: 88.13 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

分子性质

理化性质

• 外观: Powder