(3S,3aR,6R,6aR)-6-(benzyloxy)-hexahydrofuro[3,2-b]furan-3-yl 2-(triphenyl-λ5-phosphanylidene)acetate

• ChemBase编号: 145191
• 分子式: C33H31O5P
• 平均质量: 538.570001
• 单一同位素质量: 538.19091072
• SMILES: c1ccc(cc1)CO[C@@H]1CO[C@H]2[C@@H]1OC[C@@H]2OC(=O)C=P(c1ccccc1)(c1ccccc1)c1ccccc1
• Canonical SMILES: O=C(C=P(c1ccccc1)(c1ccccc1)c1ccccc1)O[C@H]1CO[C@H]2[C@@H]1OC[C@H]2OCc1ccccc1
• InChI: InChI=1S/C33H31O5P/c34-31(38-30-23-37-32-29(22-36-33(30)32)35-21-25-13-5-1-6-14-25)24-39(26-15-7-2-8-16-26,27-17-9-3-10-18-27)28-19-11-4-12-20-28/h1-20,24,29-30,32-33H,21-23H2/t29-,30+,32-,33-/m1/s1
• InChIKey: RFSVJVARGBBXNB-NKKCXFSRSA-N

名称和登记号

名称

• IUPAC标准名: (3S,3aR,6R,6aR)-6-(benzyloxy)-hexahydrofuro[3,2-b]furan-3-yl 2-(triphenyl-λ^5-phosphanylidene)acetate
• IUPAC传统名: (3S,3aR,6R,6aR)-6-(benzyloxy)-hexahydrofuro[3,2-b]furan-3-yl 2-(triphenyl-λ^5-phosphanylidene)acetate
• 别名: 8-Benzyloxyisosorbide triphenylphosphoylide 溶液; Carb[(1R,4S,5R,8R)-8-benzyloxy-2,6-dioxabicyclo[3.3.0]octan-4-atemethylene]triphenylphosphorane; 8-Benzyloxyisosorbide triphenylphosphoylide solution

登记号

• PubChem SID: 162239401; 24878419
• PubChem CID: 16217029

理论计算性质

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 7.1046
• LogD (pH = 7.4): 7.1046
• Log P: 7.1046
• 摩尔折射率: 150.935 cm^3
• 极化性: 60.00049 Å^3
• 极化表面积: 53.99 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: false

分子性质

理化性质

• 沸点: 70-71 °C
• 密度: 0.882 g/mL at 25 °C
• 折射率: n20/D 1.413
• 比旋光度: [α]20/D +1.7°, neat

安全信息

• 欧盟危险性物质标志: 易燃性(Flammable) (F); 有害性(Harmful) (Xn)
• 联合国危险货物编号: 2056
• 德国WGK号: 1
• 联合国危险货物等级: 3
• 联合国危险货物包装类别(PG): 2
• 危险公开号: 19-22-36/37/38
• 安全公开号: 16-26-33-36
• RID/ADR: UN 2056 3/PG 2
• 保存温度: 2-8°C

产品相关信息

• 浓度: 0.05 M in THF
• Empirical Formula (Hill Notation): C33H31O5P

详细说明

Sigma Aldrich - 539759

包装
50 mL in glass bottle