(3S)-8-hydroxy-3-[2-(4-methoxyphenyl)ethyl]-6-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3,4-dihydro-1H-2-benzopyran-1-one

• ChemBase编号: 305360
• 分子式: C24H28O10
• 平均质量: 476.47312
• 单一同位素质量: 476.1682471
• SMILES: c1(cc(c2c(c1)C[C@@H](OC2=O)CCc1ccc(cc1)OC)O)O[C@@H]1O[C@@H]([C@H]([C@@H]([C@H]1O)O)O)CO
• Canonical SMILES: OC[C@H]1O[C@@H](Oc2cc3C[C@H](CCc4ccc(cc4)OC)OC(=O)c3c(c2)O)[C@@H]([C@H]([C@@H]1O)O)O
• InChI: InChI=1S/C24H28O10/c1-31-14-5-2-12(3-6-14)4-7-15-8-13-9-16(10-17(26)19(13)23(30)32-15)33-24-22(29)21(28)20(27)18(11-25)34-24/h2-3,5-6,9-10,15,18,20-22,24-29H,4,7-8,11H2,1H3/t15-,18+,20+,21-,22+,24+/m0/s1
• InChIKey: GTNBYGORCDLAFG-KAJSMZSISA-N

名称和登记号

名称

• IUPAC标准名: (3S)-8-hydroxy-3-[2-(4-methoxyphenyl)ethyl]-6-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3,4-dihydro-1H-2-benzopyran-1-one
• IUPAC传统名: (3S)-8-hydroxy-3-[2-(4-methoxyphenyl)ethyl]-6-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3,4-dihydro-2-benzopyran-1-one
• 别名: Agrimonolide 6-O-glucoside

登记号

• CAS号: 126223-29-8

理论计算性质

• Acid pKa: 9.504327
• 质子受体: 9
• 质子供体: 5
• LogD (pH = 5.5): 1.9511687
• LogD (pH = 7.4): 1.9478377
• Log P: 1.9512113
• 摩尔折射率: 117.6011 cm^3
• 极化性: 46.576054 Å^3
• 极化表面积: 155.14 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

分子性质

理化性质

• 外观: Powder