(1R,3aR,7aR)-1-[(2R,3E,5R)-5,6-dimethylhept-3-en-2-yl]-7a-methyl-octahydro-1H-inden-4-one

• ChemBase编号: 179574
• 分子式: C19H32O
• 平均质量: 276.45678
• 单一同位素质量: 276.24531564
• SMILES: C1CC(=O)[C@H]2[C@](C1)([C@H](CC2)[C@@H](/C=C/[C@@H](C(C)C)C)C)C
• Canonical SMILES: CC([C@H](/C=C/[C@H]([C@H]1CC[C@@H]2[C@]1(C)CCCC2=O)C)C)C
• InChI: InChI=1S/C19H32O/c1-13(2)14(3)8-9-15(4)16-10-11-17-18(20)7-6-12-19(16,17)5/h8-9,13-17H,6-7,10-12H2,1-5H3/b9-8+/t14-,15+,16+,17-,19+/m0/s1
• InChIKey: VJIOBQLKFJUZJB-IBOOZMTFSA-N

名称和登记号

名称

• IUPAC标准名: (1R,3aR,7aR)-1-[(2R,3E,5R)-5,6-dimethylhept-3-en-2-yl]-7a-methyl-octahydro-1H-inden-4-one
• IUPAC传统名: (1R,3aR,7aR)-1-[(2R,3E,5R)-5,6-dimethylhept-3-en-2-yl]-7a-methyl-hexahydro-1H-inden-4-one
• 别名: (1R,3aR,7aR)-Octahydro-7a-methyl-1-[(1R,2E,4R)-1,4,5-trimethyl-2-hexen-1-yl]-4H-inden-4-one; [1R-[1α(1R*,2E,4R*),3aβ,7aα]]-Octahydro-7a-methyl-1-(1,4,5-trimethyl-2-hexenyl)-4H-inden-4-one; Windaus Ketone

登记号

• CAS号: 55812-80-1
• PubChem SID: 164235484
• PubChem CID: 11065713

理论计算性质

• 质子受体: 1
• 质子供体: 0
• LogD (pH = 5.5): 5.6080875
• LogD (pH = 7.4): 5.6080875
• Log P: 5.6080875
• 摩尔折射率: 86.9604 cm^3
• 极化性: 34.13526 Å^3
• 极化表面积: 17.07 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: false

分子性质

理化性质

• 溶解度: Dichloromethane; Ether; Ethyl Acetate
• 外观: Colourless Oil

安全信息

• 保存条件: -20°C Freezer

详细说明

Toronto Research Chemicals - W498900

An intermediate used in the preparation of Vitamin D derivatives.

参考文献

• Stewart, B., et al.: J. Pharm. Sci., 73, 1323 (1984)
• Konno, K., et al.: Chem. Pharm. Bull., 47, 711 (1984)