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

• ChemBase编号: 184096
• 分子式: C24H30O12
• 平均质量: 510.4878
• 单一同位素质量: 510.1737264
• SMILES: [C@H]1([C@H]([C@@H]([C@H](O[C@H]1Oc1c(cc(C(=O)CC)cc1)OC)COC(=O)C)OC(=O)C)OC(=O)C)OC(=O)C
• Canonical SMILES: CCC(=O)c1ccc(c(c1)OC)O[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/C24H30O12/c1-7-17(29)16-8-9-18(19(10-16)30-6)35-24-23(34-15(5)28)22(33-14(4)27)21(32-13(3)26)20(36-24)11-31-12(2)25/h8-10,20-24H,7,11H2,1-6H3/t20-,21-,22+,23-,24-/m1/s1
• InChIKey: PRGWPEPFIYKYJJ-GNADVCDUSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164240006
• PubChem CID: 16395884

理论计算性质

• Acid pKa: 16.69531
• 质子受体: 8
• 质子供体: 0
• LogD (pH = 5.5): 1.2666261
• LogD (pH = 7.4): 1.2666261
• Log P: 1.2666261
• 摩尔折射率: 118.2822 cm^3
• 极化性: 48.18232 Å^3
• 极化表面积: 149.96 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