[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[4-hydroxy-5-methyl-2-(propan-2-yl)phenoxy]oxan-2-yl]methyl 4-(2-hydroxypropan-2-yl)cyclohex-1-ene-1-carboxylate

• ChemBase编号: 304786
• 分子式: C26H38O9
• 平均质量: 494.57452
• 单一同位素质量: 494.2515828
• SMILES: [C@H]1([C@H]([C@@H]([C@H]([C@@H](O1)Oc1c(cc(c(c1)C)O)C(C)C)O)O)O)COC(=O)C1=CCC(CC1)C(C)(C)O
• Canonical SMILES: O[C@@H]1[C@@H](COC(=O)C2=CCC(CC2)C(O)(C)C)O[C@H]([C@@H]([C@H]1O)O)Oc1cc(C)c(cc1C(C)C)O
• InChI: InChI=1S/C26H38O9/c1-13(2)17-11-18(27)14(3)10-19(17)34-25-23(30)22(29)21(28)20(35-25)12-33-24(31)15-6-8-16(9-7-15)26(4,5)32/h6,10-11,13,16,20-23,25,27-30,32H,7-9,12H2,1-5H3/t16?,20-,21-,22+,23-,25-/m1/s1
• InChIKey: SDSVJHHDDGYFLV-AWRYWCSZSA-N

名称和登记号

名称

• IUPAC标准名: [(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[4-hydroxy-5-methyl-2-(propan-2-yl)phenoxy]oxan-2-yl]methyl 4-(2-hydroxypropan-2-yl)cyclohex-1-ene-1-carboxylate
• IUPAC传统名: [(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(4-hydroxy-2-isopropyl-5-methylphenoxy)oxan-2-yl]methyl 4-(2-hydroxypropan-2-yl)cyclohex-1-ene-1-carboxylate
• 别名: BBP01067

理论计算性质

• Acid pKa: 10.2512865
• 质子受体: 8
• 质子供体: 5
• LogD (pH = 5.5): 3.1202643
• LogD (pH = 7.4): 3.119664
• Log P: 3.1202722
• 摩尔折射率: 128.0831 cm^3
• 极化性: 50.610287 Å^3
• 极化表面积: 145.91 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

分子性质

理化性质

• 外观: Powder

产品相关信息

• 纯度: 96.0