(3aR,8aR)-4,4,8,8-tetrakis(3,5-di-tert-butylphenyl)-2,2-diethyl-6-phenyl-hexahydro-[1,3]dioxolo[4,5-e][1,3,2]dioxaphosphepine

• ChemBase编号: 143321
• 分子式: C71H101O4P
• 平均质量: 1049.533001
• 单一同位素质量: 1048.74374834
• SMILES: CCC1(O[C@@H]2[C@@H](O1)C(OP(OC2(c1cc(cc(c1)C(C)(C)C)C(C)(C)C)c1cc(cc(c1)C(C)(C)C)C(C)(C)C)c1ccccc1)(c1cc(cc(c1)C(C)(C)C)C(C)(C)C)c1cc(cc(c1)C(C)(C)C)C(C)(C)C)CC
• Canonical SMILES: CCC1(CC)O[C@@H]2[C@@H](O1)C(OP(OC2(c1cc(cc(c1)C(C)(C)C)C(C)(C)C)c1cc(cc(c1)C(C)(C)C)C(C)(C)C)c1ccccc1)(c1cc(cc(c1)C(C)(C)C)C(C)(C)C)c1cc(cc(c1)C(C)(C)C)C(C)(C)C
• InChI: InChI=1S/C71H101O4P/c1-27-69(28-2)72-59-60(73-69)71(56-42-50(65(15,16)17)36-51(43-56)66(18,19)20,57-44-52(67(21,22)23)37-53(45-57)68(24,25)26)75-76(58-32-30-29-31-33-58)74-70(59,54-38-46(61(3,4)5)34-47(39-54)62(6,7)8)55-40-48(63(9,10)11)35-49(41-55)64(12,13)14/h29-45,59-60H,27-28H2,1-26H3/t59-,60-/m1/s1
• InChIKey: JKEBUWSLWMBNHR-FNSAWIKJSA-N

名称和登记号

名称

• IUPAC标准名: (3aR,8aR)-4,4,8,8-tetrakis(3,5-di-tert-butylphenyl)-2,2-diethyl-6-phenyl-hexahydro-[1,3]dioxolo[4,5-e][1,3,2]dioxaphosphepine
• IUPAC传统名: (3aR,8aR)-4,4,8,8-tetrakis(3,5-di-tert-butylphenyl)-2,2-diethyl-6-phenyl-dihydro-[1,3]dioxolo[4,5-e][1,3,2]dioxaphosphepine
• 别名: (3aR,8aR)-4,4,8,8-四(3,5-二-叔丁基苯基)-2,2-二乙基-6-苯基四氢-[1,3]二氧并[4,5-e][1,3,2]二氧杂磷杂环庚烷; (3aR,8aR)-4,4,8,8-tetrakis(3,5-di-tert-butylphenyl)-2,2-diethyl-6-phenyltetrahydro-[1,3]dioxolo[4,5-e][1,3,2]dioxaphosphepine

登记号

• CAS号: 1241684-27-4
• MDL号: MFCD16876059
• PubChem SID: 162237542
• PubChem CID: 71310925

理论计算性质

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 23.654692
• LogD (pH = 7.4): 23.6547
• Log P: 23.6547
• 摩尔折射率: 323.1679 cm^3
• 极化性: 127.73174 Å^3
• 极化表面积: 36.92 Å^2
• 可自由旋转的化学键: 15
• 里宾斯基五规则: false

分子性质

理化性质

• 熔点: 187-193 °C

安全信息

• 德国WGK号: 3
• 保存温度: -20°C

产品相关信息

• 纯度: ≥94%
• Empirical Formula (Hill Notation): C71H101O4P

详细说明

Sigma Aldrich - 720550

包装
100 mg in glass bottle
Application
Reactant for:
• Preparation of potent and selective small molecule inhibitors of specific isoforms of Cdc2-like kinases (Clk) and dual specificity tyrosine-phosphorylation-regulated kinases (Dyrk)1