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

• ChemBase编号: 182695
• 分子式: C28H29FO13
• 平均质量: 592.5204632
• 单一同位素质量: 592.15921921
• SMILES: C1(C([C@@H](C(O[C@H]1Oc1cc(c(C(=O)COc2ccc(F)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)COc2ccc(cc2)F)C(C([C@@H]1OC(=O)C)OC(=O)C)OC(=O)C
• InChI: InChI=1S/C28H29FO13/c1-14(30)36-13-24-25(38-15(2)31)26(39-16(3)32)27(40-17(4)33)28(42-24)41-20-9-10-21(22(34)11-20)23(35)12-37-19-7-5-18(29)6-8-19/h5-11,24-28,34H,12-13H2,1-4H3/t24?,25-,26?,27?,28-/m1/s1
• InChIKey: FHAFYTMDIMBRQD-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-fluorophenoxy)acetyl]-3-hydroxyphenoxy}oxan-2-yl]methyl acetate
• IUPAC传统名: [(3R,6S)-3,4,5-tris(acetyloxy)-6-{4-[2-(4-fluorophenoxy)acetyl]-3-hydroxyphenoxy}oxan-2-yl]methyl acetate

登记号

• PubChem SID: 164238605
• PubChem CID: 25088384

理论计算性质

• Acid pKa: 9.881076
• 质子受体: 9
• 质子供体: 1
• LogD (pH = 5.5): 2.7297838
• LogD (pH = 7.4): 2.728381
• Log P: 2.7298017
• 摩尔折射率: 135.3515 cm^3
• 极化性: 54.45792 Å^3
• 极化表面积: 170.19 Å^2
• 可自由旋转的化学键: 15
• 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