(1R,3aR)-1-[(2S)-1-iodopropan-2-yl]-3a-methyl-octahydro-1H-inden-4-one

• ChemBase编号: 175776
• 分子式: C13H21IO
• 平均质量: 320.20971
• 单一同位素质量: 320.06371329
• SMILES: C1CC(=O)[C@]2(C(C1)[C@@H](CC2)[C@@H](CI)C)C
• Canonical SMILES: IC[C@H]([C@@H]1CC[C@@]2(C1CCCC2=O)C)C
• InChI: InChI=1S/C13H21IO/c1-9(8-14)10-6-7-13(2)11(10)4-3-5-12(13)15/h9-11H,3-8H2,1-2H3/t9-,10+,11?,13-/m1/s1
• InChIKey: FGFOBTXOTMBRFU-FIOVSDBCSA-N

名称和登记号

名称

• IUPAC标准名: (1R,3aR)-1-[(2S)-1-iodopropan-2-yl]-3a-methyl-octahydro-1H-inden-4-one
• IUPAC传统名: (1R,3aR)-1-[(2S)-1-iodopropan-2-yl]-3a-methyl-hexahydro-1H-inden-4-one
• 别名: [1R-[1α(S*),3aβ,7aα]]-Octahydro-1-(2-iodo-1-methylethyl)-7a-methyl-H-inden-4-one; (1R,1'S)-Octahydro-1-(2'-iodo-1'-methylethyl)-7a-methyl-inden-4-one

登记号

• CAS号: 145372-32-3
• PubChem SID: 164231686
• PubChem CID: 71751280

理论计算性质

• 质子受体: 1
• 质子供体: 0
• LogD (pH = 5.5): 4.4853034
• LogD (pH = 7.4): 4.4853034
• Log P: 4.4853034
• 摩尔折射率: 71.5034 cm^3
• 极化性: 28.203474 Å^3
• 极化表面积: 17.07 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

分子性质

理化性质

• 溶解度: Chloroform; Ethyl Acetate; Methanol
• 外观: Off-White Solid

详细说明

Toronto Research Chemicals - O236925

Intermediate in the preparation of Dihydroxyvitamin D3 and associated metabolites.