methyl (1S,4aS,7S,7aS)-1-{[(2S,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-{[(2E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxy}oxan-2-yl]oxy}-7-hydroxy-7-methyl-1H,4aH,5H,6H,7H,7aH-cyclopenta[c]pyran-4-carboxylate

• ChemBase编号: 304451
• 分子式: C26H32O12
• 平均质量: 536.52508
• 单一同位素质量: 536.18937646
• SMILES: [C@H]12[C@H]([C@@H](OC=C1C(=O)OC)O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)OC(=O)/C=C/c1ccc(cc1)O)O)O)[C@](CC2)(O)C
• Canonical SMILES: OC[C@H]1O[C@@H](O[C@@H]2OC=C([C@@H]3[C@H]2[C@@](C)(O)CC3)C(=O)OC)[C@@H]([C@H]([C@@H]1OC(=O)/C=C/c1ccc(cc1)O)O)O
• InChI: InChI=1S/C26H32O12/c1-26(33)10-9-15-16(23(32)34-2)12-35-24(19(15)26)38-25-21(31)20(30)22(17(11-27)36-25)37-18(29)8-5-13-3-6-14(28)7-4-13/h3-8,12,15,17,19-22,24-25,27-28,30-31,33H,9-11H2,1-2H3/b8-5+/t15-,17-,19-,20-,21-,22-,24+,25+,26+/m1/s1
• InChIKey: FGEXYXJRRAKWIL-KPFFXFJGSA-N

名称和登记号

名称

• IUPAC标准名: methyl (1S,4aS,7S,7aS)-1-{[(2S,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-{[(2E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxy}oxan-2-yl]oxy}-7-hydroxy-7-methyl-1H,4aH,5H,6H,7H,7aH-cyclopenta[c]pyran-4-carboxylate
• IUPAC传统名: methyl (1S,4aS,7S,7aS)-1-{[(2S,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-{[(2E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxy}oxan-2-yl]oxy}-7-hydroxy-7-methyl-1H,4aH,5H,6H,7aH-cyclopenta[c]pyran-4-carboxylate
• 别名: 4'-O-trans-p-Coumaroylmussaenoside

登记号

• CAS号: 1246012-27-0

理论计算性质

• Acid pKa: 9.39799
• 质子受体: 10
• 质子供体: 5
• LogD (pH = 5.5): 1.0698084
• LogD (pH = 7.4): 1.0655472
• Log P: 1.069863
• 摩尔折射率: 128.8288 cm^3
• 极化性: 51.486683 Å^3
• 极化表面积: 181.44 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: false

分子性质

理化性质

• 外观: Powder