(2R,3S,4S,5R,6S)-3,4,5-tris(benzyloxy)-2-[(benzyloxy)methyl]-6-(phenylsulfanyl)oxane

• ChemBase编号: 176657
• 分子式: C40H40O5S
• 平均质量: 632.8076
• 单一同位素质量: 632.25964538
• SMILES: O1[C@H]([C@H]([C@H]([C@H]([C@@H]1COCc1ccccc1)OCc1ccccc1)OCc1ccccc1)OCc1ccccc1)Sc1ccccc1
• Canonical SMILES: c1ccc(cc1)CO[C@H]1[C@H](COCc2ccccc2)O[C@H]([C@H]([C@H]1OCc1ccccc1)OCc1ccccc1)Sc1ccccc1
• InChI: InChI=1S/C40H40O5S/c1-6-16-31(17-7-1)26-41-30-36-37(42-27-32-18-8-2-9-19-32)38(43-28-33-20-10-3-11-21-33)39(44-29-34-22-12-4-13-23-34)40(45-36)46-35-24-14-5-15-25-35/h1-25,36-40H,26-30H2/t36-,37+,38+,39-,40+/m1/s1
• InChIKey: IKCMSYGNAFDJNX-PLLMGOPLSA-N

名称和登记号

名称

• IUPAC标准名: (2R,3S,4S,5R,6S)-3,4,5-tris(benzyloxy)-2-[(benzyloxy)methyl]-6-(phenylsulfanyl)oxane
• IUPAC传统名: (2R,3S,4S,5R,6S)-3,4,5-tris(benzyloxy)-2-[(benzyloxy)methyl]-6-(phenylsulfanyl)oxane
• 别名: Phenyl 2,3,4,6-Tetrakis-O-(phenylmethyl)-1-thio-β-D-galactopyranoside; Gal-β-SPh[2346Bn]; Phenyl 2,3,4,6-Tetra-O-benzyl-1-thio-β-D-galactopyranoside

登记号

• CAS号: 74801-29-9
• PubChem SID: 164232567
• PubChem CID: 11104159

理论计算性质

• 质子供体: 0
• LogD (pH = 5.5): 9.26986
• LogD (pH = 7.4): 9.26986
• Log P: 9.26986
• 摩尔折射率: 184.1752 cm^3
• 极化性: 72.929146 Å^3
• 极化表面积: 46.15 Å^2
• 可自由旋转的化学键: 15
• 里宾斯基五规则: false
• 质子受体: 5

分子性质

理化性质

• 溶解度: Dichloromethane; Ethyl Acetate; Methanol
• 外观: White Solid