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

• ChemBase编号: 212957
• 分子式: C25H27ClO12
• 平均质量: 554.92768
• 单一同位素质量: 554.11910398
• SMILES: [C@H]1([C@H]([C@H]([C@@H](O[C@@H]1Oc1cc2c(c(cc(=O)o2)CC)cc1Cl)COC(=O)C)OC(=O)C)OC(=O)C)OC(=O)C
• Canonical SMILES: CCc1cc(=O)oc2c1cc(Cl)c(c2)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/C25H27ClO12/c1-6-15-7-21(31)36-18-9-19(17(26)8-16(15)18)37-25-24(35-14(5)30)23(34-13(4)29)22(33-12(3)28)20(38-25)10-32-11(2)27/h7-9,20,22-25H,6,10H2,1-5H3/t20-,22-,23-,24+,25-/m0/s1
• InChIKey: HYVXPHGGLPRFAX-DQGGMIFGSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164268867
• PubChem CID: 71753253

理论计算性质

• 质子受体: 7
• 质子供体: 0
• LogD (pH = 5.5): 2.3242357
• LogD (pH = 7.4): 2.3242357
• Log P: 2.3242357
• 摩尔折射率: 125.9677 cm^3
• 极化性: 51.09411 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