1-(1-hydroxy-6-methoxy-3-methyl-8-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}naphthalen-2-yl)ethan-1-one

• ChemBase编号: 305551
• 分子式: C20H24O9
• 平均质量: 408.39916
• 单一同位素质量: 408.14203235
• SMILES: c1c(cc2c(c1O[C@@H]1O[C@@H]([C@H]([C@@H]([C@H]1O)O)O)CO)c(c(c(c2)C)C(=O)C)O)OC
• Canonical SMILES: OC[C@H]1O[C@@H](Oc2cc(OC)cc3c2c(O)c(c(c3)C)C(=O)C)[C@@H]([C@H]([C@@H]1O)O)O
• InChI: InChI=1S/C20H24O9/c1-8-4-10-5-11(27-3)6-12(15(10)17(24)14(8)9(2)22)28-20-19(26)18(25)16(23)13(7-21)29-20/h4-6,13,16,18-21,23-26H,7H2,1-3H3/t13-,16-,18+,19-,20-/m1/s1
• InChIKey: GHKWPHRULCFTBB-CZNQJBLBSA-N

名称和登记号

名称

• IUPAC标准名: 1-(1-hydroxy-6-methoxy-3-methyl-8-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}naphthalen-2-yl)ethan-1-one
• IUPAC传统名: 1-(1-hydroxy-6-methoxy-3-methyl-8-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}naphthalen-2-yl)ethanone
• 别名: Torachrysone 8-O-glucoside

登记号

• CAS号: 64032-49-1

理论计算性质

• Acid pKa: 8.597923
• 质子受体: 9
• 质子供体: 5
• LogD (pH = 5.5): 0.6505777
• LogD (pH = 7.4): 0.6244421
• Log P: 0.65092146
• 摩尔折射率: 100.5216 cm^3
• 极化性: 40.71266 Å^3
• 极化表面积: 145.91 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

• 外观: Yellow powder

产品相关信息

• 纯度: 98.5