(2S,3S,4R,5R,6S)-4,5-bis(acetyloxy)-2-methyl-6-(phenylsulfanyl)oxan-3-yl acetate

• ChemBase编号: 176670
• 分子式: C18H22O7S
• 平均质量: 382.42808
• 单一同位素质量: 382.10862404
• SMILES: [C@@H]1([C@@H]([C@@H]([C@H]([C@@H](O1)Sc1ccccc1)OC(=O)C)OC(=O)C)OC(=O)C)C
• Canonical SMILES: CC(=O)O[C@H]1[C@@H](O[C@H]([C@@H]([C@@H]1OC(=O)C)OC(=O)C)C)Sc1ccccc1
• InChI: InChI=1S/C18H22O7S/c1-10-15(23-11(2)19)16(24-12(3)20)17(25-13(4)21)18(22-10)26-14-8-6-5-7-9-14/h5-10,15-18H,1-4H3/t10-,15-,16+,17+,18-/m0/s1
• InChIKey: YPJGKQRQWRZEKO-VVRBALCJSA-N

名称和登记号

名称

• IUPAC标准名: (2S,3S,4R,5R,6S)-4,5-bis(acetyloxy)-2-methyl-6-(phenylsulfanyl)oxan-3-yl acetate
• IUPAC传统名: (2S,3S,4R,5R,6S)-4,5-bis(acetyloxy)-2-methyl-6-(phenylsulfanyl)oxan-3-yl acetate
• 别名: Phenyl 6-Deoxy-1-thio-α-L-mannopyranoside Triacetate; Phenyl 2,3,4-Tri-O-acetyl-1-thio-α-L-rhamnopyranoside

登记号

• CAS号: 108740-74-5
• PubChem SID: 164232580
• PubChem CID: 11188229

理论计算性质

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.169748
• LogD (pH = 7.4): 2.169748
• Log P: 2.169748
• 摩尔折射率: 92.6308 cm^3
• 极化性: 37.829178 Å^3
• 极化表面积: 88.13 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

分子性质

理化性质

• 溶解度: Dichloromethane; Ethyl Acetate; Methanol
• 外观: White Solid
• 熔点: 106-109°C