(2S,4aR,6S,7R,8S,8aS)-6-(ethanesulfinyl)-7,8-bis(4-methoxyphenoxymethoxy)-2-(4-methoxyphenyl)-hexahydro-2H-pyrano[3,2-d][1,3]dioxine

• ChemBase编号: 168517
• 分子式: C32H38O11S
• 平均质量: 630.70252
• 单一同位素质量: 630.21348304
• SMILES: [C@@H]12[C@@H]([C@@H]([C@@H](O[C@@H]1CO[C@@H](O2)c1ccc(cc1)OC)S(=O)CC)OCOc1ccc(cc1)OC)OCOc1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)OCO[C@@H]1[C@@H](O[C@H]2[C@@H]([C@@H]1OCOc1ccc(cc1)OC)O[C@H](OC2)c1ccc(cc1)OC)S(=O)CC
• InChI: InChI=1S/C32H38O11S/c1-5-44(33)32-30(41-20-39-26-16-12-24(36-4)13-17-26)29(40-19-38-25-14-10-23(35-3)11-15-25)28-27(42-32)18-37-31(43-28)21-6-8-22(34-2)9-7-21/h6-17,27-32H,5,18-20H2,1-4H3/t27-,28+,29+,30-,31+,32+,44?/m1/s1
• InChIKey: DHNUCUIIXCEVMF-KCKDPVGYSA-N

名称和登记号

名称

• IUPAC标准名: (2S,4aR,6S,7R,8S,8aS)-6-(ethanesulfinyl)-7,8-bis(4-methoxyphenoxymethoxy)-2-(4-methoxyphenyl)-hexahydro-2H-pyrano[3,2-d][1,3]dioxine
• IUPAC传统名: (2S,4aR,6S,7R,8S,8aS)-6-(ethanesulfinyl)-7,8-bis(4-methoxyphenoxymethoxy)-2-(4-methoxyphenyl)-hexahydro-2H-pyrano[3,2-d][1,3]dioxine
• 别名: Ethyl 2,3-Di-O-(4-Methoxybenzy)-4,6-(4-methoxybenzylidene)-β-D-thiogalactopyranoside S-Oxide

登记号

• PubChem SID: 162262649
• PubChem CID: 71316565

理论计算性质

• 质子受体: 11
• 质子供体: 0
• LogD (pH = 5.5): 4.4014626
• LogD (pH = 7.4): 4.4014626
• Log P: 4.4014626
• 摩尔折射率: 159.6173 cm^3
• 极化性: 64.36811 Å^3
• 极化表面积: 109.37 Å^2
• 可自由旋转的化学键: 14
• 里宾斯基五规则: false

分子性质

理化性质

• 溶解度: DMF; Methanol; Tetrahydrofuran
• 外观: White Crystalline Solid