(3aR,6S,7aR)-2,2-dimethyl-4'-(4-methylphenyl)-tetrahydro-2H-spiro[[1,3]dioxolo[4,5-c]pyran-6,2'-[1,4]oxazolidine]-5',7-dione

• ChemBase编号: 140899
• 分子式: C17H19NO6
• 平均质量: 333.33586
• 单一同位素质量: 333.12123733
• SMILES: Cc1ccc(cc1)N1C[C@@]2(C(=O)[C@H]3[C@@H](CO2)OC(O3)(C)C)OC1=O
• Canonical SMILES: Cc1ccc(cc1)N1C[C@@]2(OC1=O)OC[C@@H]1[C@H](C2=O)OC(O1)(C)C
• InChI: InChI=1S/C17H19NO6/c1-10-4-6-11(7-5-10)18-9-17(24-15(18)20)14(19)13-12(8-21-17)22-16(2,3)23-13/h4-7,12-13H,8-9H2,1-3H3/t12-,13-,17+/m1/s1
• InChIKey: WFKGDVVGAWYPFR-XNJGSVPQSA-N

名称和登记号

名称

• IUPAC标准名: (3aR,6S,7aR)-2,2-dimethyl-4'-(4-methylphenyl)-tetrahydro-2H-spiro[[1,3]dioxolo[4,5-c]pyran-6,2'-[1,4]oxazolidine]-5',7-dione
• IUPAC传统名: (3aR,6S,7aR)-2,2-dimethyl-4'-(4-methylphenyl)-dihydro-3aH-spiro[[1,3]dioxolo[4,5-c]pyran-6,2'-[1,4]oxazolidine]-5',7-dione
• 别名: (3aR,5′S,7aR)-二氢-2,2-二甲基-3′-(4-甲基苯基)-螺[6H-1,3-二氧并[4,5-c]吡喃-6,5′-噁唑烷]-2′,7(4H)-二酮; (3aR,5′S,7aR)-Dihydro-2,2-dimethyl-3′-(4-methylphenyl)-spiro[6H-1,3-dioxolo[4,5-c]pyran-6,5′-oxazolidine]-2′,7(4H)-dione; Shi Epoxidation Oxazolidinone Methyl Catalyst

登记号

• CAS号: 403501-30-4
• MDL号: MFCD10567035
• PubChem SID: 162235137
• PubChem CID: 11515494

理论计算性质

• Acid pKa: 14.949068
• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 2.9566796
• LogD (pH = 7.4): 2.9566796
• Log P: 2.9566796
• 摩尔折射率: 82.0553 cm^3
• 极化性: 32.466488 Å^3
• 极化表面积: 74.3 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

分子性质

理化性质

• 熔点: 149-154 °C
• 比旋光度: [α]22/D -28.0°, c = 1 in chloroform

安全信息

• 德国WGK号: 3
• 个人保护装置: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter
• 保存温度: 2-8°C

产品相关信息

• 纯度: 95%
• Empirical Formula (Hill Notation): C17H19NO6

详细说明

Sigma Aldrich - 693456

Application
不对称环氧化有机催化剂
包装
100, 500 mg in glass bottle