tert-butyl 2-[(4R,6S)-6-(hydroxymethyl)-2,2-dimethyl-1,3-dioxan-4-yl]acetate

• ChemBase编号: 67285
• 分子式: C13H24O5
• 平均质量: 260.32666
• 单一同位素质量: 260.16237387
• SMILES: C(=O)(C[C@H]1C[C@@H](CO)OC(O1)(C)C)OC(C)(C)C
• Canonical SMILES: OC[C@@H]1C[C@H](CC(=O)OC(C)(C)C)OC(O1)(C)C
• InChI: InChI=1S/C13H24O5/c1-12(2,3)18-11(15)7-9-6-10(8-14)17-13(4,5)16-9/h9-10,14H,6-8H2,1-5H3/t9-,10+/m1/s1
• InChIKey: CFRUAOXMCVQMFP-ZJUUUORDSA-N

名称和登记号

名称

• IUPAC标准名: tert-butyl 2-[(4R,6S)-6-(hydroxymethyl)-2,2-dimethyl-1,3-dioxan-4-yl]acetate
• IUPAC传统名: tert-butyl 2-[(4R,6S)-6-(hydroxymethyl)-2,2-dimethyl-1,3-dioxan-4-yl]acetate
• 别名: tert-Butyl (3R,5S)-6-hydroxy-3,5-O-isopropylidene-3,5-dihydroxyhexanoate; 2,4-Dideoxy-3,5-O-(1-methylethylidene)-D-erythro-hexonic Acid 1,1-Dimethylethyl Ester; 2-[(4R,6S)-6-(Hydroxymethyl)-2,2-dimethyl-1,3-dioxan-4-yl]acetic Acid tert-Butyl Ester; (4R,6S)-6-Hydroxymethyl-2,2-dimethyl-1,3-dioxane-4-acetic Acid 1,1-Dimethylethyl Ester

登记号

• CAS号: 124655-09-0
• MDL号: MFCD08063915
• PubChem SID: 162033021
• PubChem CID: 9816650

理论计算性质

• Acid pKa: 14.666462
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.8979871
• LogD (pH = 7.4): 0.8979871
• Log P: 0.8979871
• 摩尔折射率: 66.6174 cm^3
• 极化性: 26.77086 Å^3
• 极化表面积: 64.99 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

分子性质

理化性质

• 溶解度: Chloroform; Methanol
• 外观: Yellow to Light brown thick Oil

安全信息

• 保存条件: -20°C Freezer
• 保存注意事项: IRRITANT
• TSCA收录: false

产品相关信息

• 纯度: 95+%

详细说明

Toronto Research Chemicals - H946660

A useful synthetic intermediate.