(2R,3R,4R,5R,6S)-3-(benzoyloxy)-2-[(benzoyloxy)methyl]-6-(ethylsulfanyl)-5-hydroxyoxan-4-yl benzoate

• ChemBase编号: 215668
• 分子式: C29H28O8S
• 平均质量: 536.59282
• 单一同位素质量: 536.15048886
• SMILES: [C@@H]1([C@@H]([C@H](O[C@H]([C@@H]1O)SCC)COC(=O)c1ccccc1)OC(=O)c1ccccc1)OC(=O)c1ccccc1
• Canonical SMILES: CCS[C@@H]1O[C@H](COC(=O)c2ccccc2)[C@H]([C@@H]([C@H]1O)OC(=O)c1ccccc1)OC(=O)c1ccccc1
• InChI: InChI=1S/C29H28O8S/c1-2-38-29-23(30)25(37-28(33)21-16-10-5-11-17-21)24(36-27(32)20-14-8-4-9-15-20)22(35-29)18-34-26(31)19-12-6-3-7-13-19/h3-17,22-25,29-30H,2,18H2,1H3/t22-,23-,24-,25-,29+/m1/s1
• InChIKey: SXHICFCNNPHJHW-LPSUVQJGSA-N

名称和登记号

名称

• IUPAC标准名: (2R,3R,4R,5R,6S)-3-(benzoyloxy)-2-[(benzoyloxy)methyl]-6-(ethylsulfanyl)-5-hydroxyoxan-4-yl benzoate
• IUPAC传统名: (2R,3R,4R,5R,6S)-3-(benzoyloxy)-2-[(benzoyloxy)methyl]-6-(ethylsulfanyl)-5-hydroxyoxan-4-yl benzoate

登记号

• PubChem SID: 164271578
• PubChem CID: 16406234

理论计算性质

• Acid pKa: 12.789924
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 6.160508
• LogD (pH = 7.4): 6.1605062
• Log P: 6.160508
• 摩尔折射率: 141.0586 cm^3
• 极化性: 55.669193 Å^3
• 极化表面积: 108.36 Å^2
• 可自由旋转的化学键: 12
• 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