[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(4-hydroxyphenoxy)oxan-2-yl]methyl (2E)-3-(3,4-dihydroxyphenyl)prop-2-enoate

• ChemBase编号: 304940
• 分子式: C21H22O10
• 平均质量: 434.39338
• 单一同位素质量: 434.1212969
• SMILES: [C@H]1([C@H]([C@@H]([C@H]([C@@H](O1)Oc1ccc(cc1)O)O)O)O)COC(=O)/C=C/c1cc(c(cc1)O)O
• Canonical SMILES: O=C(/C=C/c1ccc(c(c1)O)O)OC[C@H]1O[C@@H](Oc2ccc(cc2)O)[C@@H]([C@H]([C@@H]1O)O)O
• InChI: InChI=1S/C21H22O10/c22-12-3-5-13(6-4-12)30-21-20(28)19(27)18(26)16(31-21)10-29-17(25)8-2-11-1-7-14(23)15(24)9-11/h1-9,16,18-24,26-28H,10H2/b8-2+/t16-,18-,19+,20-,21-/m1/s1
• InChIKey: OONDLKCAZJZRCW-CTPWMPFQSA-N

名称和登记号

名称

• IUPAC标准名: [(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(4-hydroxyphenoxy)oxan-2-yl]methyl (2E)-3-(3,4-dihydroxyphenyl)prop-2-enoate
• IUPAC传统名: [(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(4-hydroxyphenoxy)oxan-2-yl]methyl (2E)-3-(3,4-dihydroxyphenyl)prop-2-enoate
• 别名: Robustaside B; 6-O-Caffeoylarbutin

登记号

• CAS号: 136172-60-6

理论计算性质

• Acid pKa: 9.113662
• 质子受体: 9
• 质子供体: 6
• LogD (pH = 5.5): 1.5247021
• LogD (pH = 7.4): 1.5165186
• Log P: 1.5248071
• 摩尔折射率: 105.6937 cm^3
• 极化性: 41.574333 Å^3
• 极化表面积: 166.14 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: 96.0