(2R)-7-(2H3)methyl-2,8-dimethyl-2-[(4R,8R)-4,8,12-trimethyltridecyl]-3,4-dihydro(5-2H)-2H-1-benzopyran-6-ol

• ChemBase编号: 178689
• 分子式: C28H48O2
• 平均质量: 416.67952
• 单一同位素质量: 416.36543078
• SMILES: c1(c(c(cc2c1O[C@@](CC2)(CCC[C@@H](CCC[C@@H](CCCC(C)C)C)C)C)O)C)C
• Canonical SMILES: C[C@H](CCC[C@@H](CCCC(C)C)C)CCC[C@]1(C)CCc2c(O1)c(C)c(c(c2)O)C
• InChI: InChI=1S/C28H48O2/c1-20(2)11-8-12-21(3)13-9-14-22(4)15-10-17-28(7)18-16-25-19-26(29)23(5)24(6)27(25)30-28/h19-22,29H,8-18H2,1-7H3/t21-,22-,28-/m1/s1
• InChIKey: QUEDXNHFTDJVIY-DQCZWYHMSA-N

名称和登记号

名称

• IUPAC标准名: (2R)-7-(^2H₃)methyl-2,8-dimethyl-2-[(4R,8R)-4,8,12-trimethyltridecyl]-3,4-dihydro(5-^2H)-2H-1-benzopyran-6-ol
• IUPAC传统名: (2R)-7-(^2H₃)methyl-2,8-dimethyl-2-[(4R,8R)-4,8,12-trimethyltridecyl]-3,4-dihydro(5-^2H)-1-benzopyran-6-ol
• 别名: (2R)-3,4-Dihydro-2,8-dimethyl-7-(methyl-d4)-2-[(4R,8R)-4,8,12-trimethyltridecyl]-2H-1-benzopyran-6-ol; (+)- 2,8-Dimethyl-(7-methyl-d4)-2-(4,8,12-trimethyltridecyl)-6-chromanol; (+)-γ-Tocopherol-d4; (2R,4'R,8'R)-γ-Tocopherol-d4; (R,R,R)-γ-Tocopherol-d4; D-γ-Tocopherol-d4; all-(R)-γ-Tocopherol-d4; γ-Tocopherol-d4 (major)

登记号

• PubChem SID: 164234599
• PubChem CID: 71752599

理论计算性质

• Acid pKa: 10.470461
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 9.994291
• LogD (pH = 7.4): 9.993929
• Log P: 9.994296
• 摩尔折射率: 130.3329 cm^3
• 极化性: 51.302322 Å^3
• 极化表面积: 29.46 Å^2
• 可自由旋转的化学键: 12
• 里宾斯基五规则: false

分子性质

理化性质

• 溶解度: Chloroform
• 外观: Brown Oil

安全信息

• 保存条件: Amber Vial, -20°C Freezer, Under Inert Atmosphere

详细说明

Toronto Research Chemicals - T526142

Labelled γ-Tocopherol. One of the naturally occurring forms of Vitamin E. Most abundant Tocopherol in soybean and corn oils.

参考文献

• Emerson, et al.: Science, 83, 421 (1936)
• Bieri, J.G., et al.: J. Nutr., 104, 850 (1936)
• Jiang, Q., et al.: Am. J. Clin. Nutr., 74, 714 (1936)