3-[(2S,5R,6R)-6-[(2E,4R,6S)-4,6-dimethyloct-2-en-2-yl]-5-methyloxan-2-yl]-4-hydroxy-5-(4-hydroxyphenyl)-1-methyl-1,2-dihydropyridin-2-one

• ChemBase编号: 304921
• 分子式: C28H39NO4
• 平均质量: 453.61356
• 单一同位素质量: 453.28790873
• SMILES: c1cc(ccc1O)c1cn(c(=O)c(c1O)[C@@H]1CC[C@H]([C@@H](O1)/C(=C/[C@H](C)C[C@@H](C)CC)/C)C)C
• Canonical SMILES: CC[C@@H](C[C@H](/C=C(/[C@@H]1O[C@@H](CC[C@H]1C)c1c(O)c(cn(c1=O)C)c1ccc(cc1)O)\C)C)C
• InChI: InChI=1S/C28H39NO4/c1-7-17(2)14-18(3)15-20(5)27-19(4)8-13-24(33-27)25-26(31)23(16-29(6)28(25)32)21-9-11-22(30)12-10-21/h9-12,15-19,24,27,30-31H,7-8,13-14H2,1-6H3/b20-15+/t17-,18+,19+,24-,27+/m0/s1
• InChIKey: FVYDVAOTXPELMH-SPRAOHHPSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(2S,5R,6R)-6-[(2E,4R,6S)-4,6-dimethyloct-2-en-2-yl]-5-methyloxan-2-yl]-4-hydroxy-5-(4-hydroxyphenyl)-1-methyl-1,2-dihydropyridin-2-one
• IUPAC传统名: 3-[(2S,5R,6R)-6-[(2E,4R,6S)-4,6-dimethyloct-2-en-2-yl]-5-methyloxan-2-yl]-4-hydroxy-5-(4-hydroxyphenyl)-1-methylpyridin-2-one
• 别名: Sambutoxin

登记号

• CAS号: 160047-56-3

理论计算性质

• Acid pKa: 9.124534
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 5.860093
• LogD (pH = 7.4): 5.852112
• Log P: 5.8601956
• 摩尔折射率: 134.6486 cm^3
• 极化性: 51.856415 Å^3
• 极化表面积: 70.0 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: false

分子性质

理化性质

• 外观: Powder

产品相关信息

• 纯度: 98.5