(1S,4S,8S)-5-benzyl-8-methoxy-1,8-dimethyl-2-(2-methylpropyl)bicyclo[2.2.2]octa-2,5-diene

• ChemBase编号: 135661
• 分子式: C22H30O
• 平均质量: 310.473
• 单一同位素质量: 310.22966558
• SMILES: CC(C)CC1=C[C@H]2C(=C[C@@]1(C[C@]2(C)OC)C)Cc1ccccc1
• Canonical SMILES: CO[C@@]1(C)C[C@@]2(C)C=C([C@@H]1C=C2CC(C)C)Cc1ccccc1
• InChI: InChI=1S/C22H30O/c1-16(2)11-19-13-20-18(12-17-9-7-6-8-10-17)14-21(19,3)15-22(20,4)23-5/h6-10,13-14,16,20H,11-12,15H2,1-5H3/t20-,21+,22-/m0/s1
• InChIKey: ACWLDJOHMGJACE-BDTNDASRSA-N

名称和登记号

名称

• IUPAC标准名: (1S,4S,8S)-5-benzyl-8-methoxy-1,8-dimethyl-2-(2-methylpropyl)bicyclo[2.2.2]octa-2,5-diene
• IUPAC传统名: (1S,4S,8S)-5-benzyl-8-methoxy-1,8-dimethyl-2-(2-methylpropyl)bicyclo[2.2.2]octa-2,5-diene
• 别名: (1S,4S,8S) Carreira DOLEFIN 配体; (1S,4S,8S)-5-苄基-2-异丁基-8-甲氧基-1,8-二甲基-2-双环[2.2.2]辛-2,5-二烯; (1S,4S,8S)-5-苄基-8-甲氧基-1,8-二甲基-2-(2′-甲基丙基)-双环[2.2.2]辛-2,5-二烯; (1S,4S,8S)-5-Benzyl-2-isobutyl-8-methoxy-1,8-dimethyl-2-bicyclo[2.2.2]octa-2,5-diene; (1S,4S,8S) Carreira DOLEFIN Ligand; (1S,4S,8S)--5-Benzyl-8-methoxy-1,8-dimethyl-2-(2′-methylpropyl)-bicyclo[2.2.2]octa-2,5-diene; (1S,4S,8S)-5-Benzyl-2-isobutyl-8-methoxy-1,8-dimethylbicyclo[2.2.2]octa-2,5-diene

登记号

• CAS号: 862499-50-1
• MDL号: MFCD09265063
• PubChem SID: 162229934; 24885112
• PubChem CID: 12173574

理论计算性质

• 质子受体: 1
• 质子供体: 0
• LogD (pH = 5.5): 5.2101183
• LogD (pH = 7.4): 5.2101183
• Log P: 5.2101183
• 摩尔折射率: 99.6018 cm^3
• 极化性: 38.6249 Å^3
• 极化表面积: 9.23 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: false

分子性质

理化性质

• 折射率: n20/D 1.522
• 比旋光度: [α]/D -84±5°, c = 0.5 in chloroform; [α]20/D -98±5°, c = 0.7 in chloroform

安全信息

• 德国WGK号: 3
• 个人保护装置: Eyeshields, Gloves

产品相关信息

• 纯度: ≥98%; 97%
• 光学纯度: enantiomeric ratio: >99:1
• Empirical Formula (Hill Notation): C22H30O

详细说明

Sigma Aldrich - 672254

Application
与铑预催化剂配合使用，选择性地进行不对称共轭加成，生成不饱和酯和醛。1,2
Carreira DOLEFIN Ligands

Sigma Aldrich - 709492

包装
100 mg in glass bottle
Application
Carreira DOLEFIN Ligands