[(2R,3S,4S,5R,6S)-3,4,5-tris(acetyloxy)-6-(2,4-dichlorophenoxy)oxan-2-yl]methyl acetate

• ChemBase编号: 194342
• 分子式: C20H22Cl2O10
• 平均质量: 493.28868
• 单一同位素质量: 492.05900226
• SMILES: [C@H]1([C@H]([C@H]([C@H](O[C@H]1Oc1c(cc(cc1)Cl)Cl)COC(=O)C)OC(=O)C)OC(=O)C)OC(=O)C
• Canonical SMILES: CC(=O)OC[C@H]1O[C@@H](Oc2ccc(cc2Cl)Cl)[C@@H]([C@H]([C@H]1OC(=O)C)OC(=O)C)OC(=O)C
• InChI: InChI=1S/C20H22Cl2O10/c1-9(23)27-8-16-17(28-10(2)24)18(29-11(3)25)19(30-12(4)26)20(32-16)31-15-6-5-13(21)7-14(15)22/h5-7,16-20H,8H2,1-4H3/t16-,17+,18+,19-,20-/m1/s1
• InChIKey: KCBQIKCDXRJHOS-LCWAXJCOSA-N

名称和登记号

名称

• IUPAC标准名: [(2R,3S,4S,5R,6S)-3,4,5-tris(acetyloxy)-6-(2,4-dichlorophenoxy)oxan-2-yl]methyl acetate
• IUPAC传统名: [(2R,3S,4S,5R,6S)-3,4,5-tris(acetyloxy)-6-(2,4-dichlorophenoxy)oxan-2-yl]methyl acetate

登记号

• PubChem SID: 164250252
• PubChem CID: 16398299

理论计算性质

• LogD (pH = 5.5): 2.3742034
• LogD (pH = 7.4): 2.3742034
• Log P: 2.3742034
• 摩尔折射率: 106.3989 cm^3
• 极化性: 43.966988 Å^3
• 极化表面积: 123.66 Å^2
• 可自由旋转的化学键: 11
• 里宾斯基五规则: true
• 质子受体: 6
• 质子供体: 0

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds