N-[(4aR,6S,7R,8R,8aS)-8-hydroxy-2,2-dimethyl-6-(prop-2-en-1-yloxy)-hexahydro-2H-pyrano[3,2-d][1,3]dioxin-7-yl]-2,2,2-trifluoroacetamide

• ChemBase编号: 137295
• 分子式: C14H20F3NO6
• 平均质量: 355.3069096
• 单一同位素质量: 355.12427203
• SMILES: CC1(OC[C@@H]2[C@@H](O1)[C@@H]([C@H]([C@H](O2)OCC=C)NC(=O)C(F)(F)F)O)C
• Canonical SMILES: C=CCO[C@H]1O[C@@H]2COC(O[C@H]2[C@@H]([C@H]1NC(=O)C(F)(F)F)O)(C)C
• InChI: InChI=1S/C14H20F3NO6/c1-4-5-21-11-8(18-12(20)14(15,16)17)9(19)10-7(23-11)6-22-13(2,3)24-10/h4,7-11,19H,1,5-6H2,2-3H3,(H,18,20)/t7-,8-,9-,10-,11+/m1/s1
• InChIKey: IBHZTQBRCYUFOV-ILAIQSSSSA-N

名称和登记号

名称

• IUPAC标准名: N-[(4aR,6S,7R,8R,8aS)-8-hydroxy-2,2-dimethyl-6-(prop-2-en-1-yloxy)-hexahydro-2H-pyrano[3,2-d][1,3]dioxin-7-yl]-2,2,2-trifluoroacetamide
• IUPAC传统名: N-[(4aR,6S,7R,8R,8aS)-8-hydroxy-2,2-dimethyl-6-(prop-2-en-1-yloxy)-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]-2,2,2-trifluoroacetamide
• 别名: 1-O-烯丙基-2-脱氧-4,6-O-异亚丙基-2-(三氟乙酰氨基)-α-D-吡喃葡萄糖苷; 1-O-Allyl-2-deoxy-4,6-O-isopropylidene-2-(trifluoroacetamido)-α-D-glucopyranoside

登记号

• CAS号: 139629-59-7
• MDL号: MFCD01321250
• PubChem SID: 162231559; 24870489
• PubChem CID: 15104980

理论计算性质

• Acid pKa: 5.46102
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 0.7186533
• LogD (pH = 7.4): 0.0823952
• Log P: 0.9885552
• 摩尔折射率: 74.1558 cm^3
• 极化性: 29.117876 Å^3
• 极化表面积: 86.25 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

• 熔点: 94-96 °C(lit.)
• 比旋光度: [α]20/D +95°, c = 1 in chloroform

安全信息

• 德国WGK号: 3

产品相关信息

• 纯度: 90%
• 杂质: <10% 1-allyloxy-N-(trifluoroacetyl)glucosamine
• Empirical Formula (Hill Notation): C14H20F3NO6