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

• ChemBase编号: 181266
• 分子式: C29H27ClO12
• 平均质量: 602.97048
• 单一同位素质量: 602.11910398
• SMILES: [C@H]1([C@H]([C@@H]([C@H](OC1Oc1cc2c(c(cc(=O)o2)c2ccccc2)cc1Cl)COC(=O)C)OC(=O)C)OC(=O)C)OC(=O)C
• Canonical SMILES: CC(=O)OC[C@H]1OC(Oc2cc3oc(=O)cc(c3cc2Cl)c2ccccc2)[C@@H]([C@H]([C@@H]1OC(=O)C)OC(=O)C)OC(=O)C
• InChI: InChI=1S/C29H27ClO12/c1-14(31)36-13-24-26(37-15(2)32)27(38-16(3)33)28(39-17(4)34)29(42-24)41-23-12-22-20(10-21(23)30)19(11-25(35)40-22)18-8-6-5-7-9-18/h5-12,24,26-29H,13H2,1-4H3/t24-,26-,27+,28-,29?/m1/s1
• InChIKey: CDVBCDJCQLWGKB-OJHKMLFLSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164237176
• PubChem CID: 16395167

理论计算性质

• 质子受体: 7
• 质子供体: 0
• LogD (pH = 5.5): 3.0134711
• LogD (pH = 7.4): 3.0134711
• Log P: 3.0134711
• 摩尔折射率: 150.6374 cm^3
• 极化性: 56.906586 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