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

• ChemBase编号: 193632
• 分子式: C22H26O12
• 平均质量: 482.43464
• 单一同位素质量: 482.14242627
• SMILES: [C@H]1([C@@H]([C@@H]([C@H](O[C@H]1Oc1cc(c(cc1)C(=O)C)O)COC(=O)C)OC(=O)C)OC(=O)C)OC(=O)C
• Canonical SMILES: CC(=O)OC[C@H]1O[C@@H](Oc2ccc(c(c2)O)C(=O)C)[C@@H]([C@@H]([C@@H]1OC(=O)C)OC(=O)C)OC(=O)C
• InChI: InChI=1S/C22H26O12/c1-10(23)16-7-6-15(8-17(16)28)33-22-21(32-14(5)27)20(31-13(4)26)19(30-12(3)25)18(34-22)9-29-11(2)24/h6-8,18-22,28H,9H2,1-5H3/t18-,19-,20-,21-,22-/m1/s1
• InChIKey: MZXXWNWABKHVLS-ZGJYDULXSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164249542
• PubChem CID: 16398149

理论计算性质

• Acid pKa: 10.0016985
• 质子受体: 8
• 质子供体: 1
• LogD (pH = 5.5): 1.0701827
• LogD (pH = 7.4): 1.0691193
• Log P: 1.0701963
• 摩尔折射率: 109.173 cm^3
• 极化性: 44.47985 Å^3
• 极化表面积: 160.96 Å^2
• 可自由旋转的化学键: 12
• 里宾斯基五规则: true

分子性质

产品相关信息

• 分类: Rare Derivatives of Natural Compounds