[(3R,6S)-3,4,5-tris(acetyloxy)-6-{4-[2-(4-chlorophenyl)acetyl]-3-hydroxyphenoxy}oxan-2-yl]methyl acetate

• ChemBase编号: 181329
• 分子式: C28H29ClO12
• 平均质量: 592.97566
• 单一同位素质量: 592.13475405
• SMILES: C1(C([C@@H](C(O[C@H]1Oc1cc(c(C(=O)Cc2ccc(Cl)cc2)cc1)O)COC(=O)C)OC(=O)C)OC(=O)C)OC(=O)C
• Canonical SMILES: CC(=O)OCC1O[C@@H](Oc2ccc(c(c2)O)C(=O)Cc2ccc(cc2)Cl)C(C([C@@H]1OC(=O)C)OC(=O)C)OC(=O)C
• InChI: InChI=1S/C28H29ClO12/c1-14(30)36-13-24-25(37-15(2)31)26(38-16(3)32)27(39-17(4)33)28(41-24)40-20-9-10-21(23(35)12-20)22(34)11-18-5-7-19(29)8-6-18/h5-10,12,24-28,35H,11,13H2,1-4H3/t24?,25-,26?,27?,28-/m1/s1
• InChIKey: JWTWVAVUQMMSIC-HQXNIROVSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164237239
• PubChem CID: 25088379

理论计算性质

• Acid pKa: 9.971503
• 质子受体: 8
• 质子供体: 1
• LogD (pH = 5.5): 3.5085661
• LogD (pH = 7.4): 3.5074265
• Log P: 3.5085807
• 摩尔折射率: 138.6997 cm^3
• 极化性: 55.881454 Å^3
• 极化表面积: 160.96 Å^2
• 可自由旋转的化学键: 14
• 里宾斯基五规则: false

分子性质

产品相关信息

• 分类: Rare Derivatives of Natural Compounds