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

• ChemBase编号: 183150
• 分子式: C21H26O10
• 平均质量: 438.42514
• 单一同位素质量: 438.15259703
• SMILES: [C@H]1([C@H]([C@@H]([C@H](O[C@H]1Oc1cc(ccc1)C)COC(=O)C)OC(=O)C)OC(=O)C)OC(=O)C
• Canonical SMILES: CC(=O)OC[C@H]1O[C@@H](Oc2cccc(c2)C)[C@@H]([C@H]([C@@H]1OC(=O)C)OC(=O)C)OC(=O)C
• InChI: InChI=1S/C21H26O10/c1-11-7-6-8-16(9-11)30-21-20(29-15(5)25)19(28-14(4)24)18(27-13(3)23)17(31-21)10-26-12(2)22/h6-9,17-21H,10H2,1-5H3/t17-,18-,19+,20-,21-/m1/s1
• InChIKey: TVVBZWZUAIZRAV-YMQHIKHWSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164239060
• PubChem CID: 14370109

理论计算性质

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 1.6795354
• LogD (pH = 7.4): 1.6795354
• Log P: 1.6795354
• 摩尔折射率: 101.8305 cm^3
• 极化性: 41.78461 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

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds