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

• ChemBase编号: 183156
• 分子式: C21H26O11
• 平均质量: 454.42454
• 单一同位素质量: 454.14751165
• SMILES: [C@H]1([C@H]([C@H]([C@H](O[C@H]1Oc1c(OC)cccc1)COC(=O)C)OC(=O)C)OC(=O)C)OC(=O)C
• Canonical SMILES: COc1ccccc1O[C@@H]1O[C@H](COC(=O)C)[C@@H]([C@@H]([C@H]1OC(=O)C)OC(=O)C)OC(=O)C
• InChI: InChI=1S/C21H26O11/c1-11(22)27-10-17-18(28-12(2)23)19(29-13(3)24)20(30-14(4)25)21(32-17)31-16-9-7-6-8-15(16)26-5/h6-9,17-21H,10H2,1-5H3/t17-,18+,19+,20-,21-/m1/s1
• InChIKey: MBYNLAGQJUZLMD-XDWAVFMPSA-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-methoxyphenoxy)oxan-2-yl]methyl acetate
• IUPAC传统名: [(2R,3S,4S,5R,6S)-3,4,5-tris(acetyloxy)-6-(2-methoxyphenoxy)oxan-2-yl]methyl acetate

登记号

• PubChem SID: 164239066
• PubChem CID: 14350773

理论计算性质

• 质子受体: 7
• 质子供体: 0
• LogD (pH = 5.5): 1.0084428
• LogD (pH = 7.4): 1.0084428
• Log P: 1.0084428
• 摩尔折射率: 103.2525 cm^3
• 极化性: 42.59394 Å^3
• 极化表面积: 132.89 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