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

• ChemBase编号: 304630
• 分子式: C28H34O14
• 平均质量: 594.56116
• 单一同位素质量: 594.19485577
• SMILES: [C@@]12([C@H]([C@@H](OC=C1C(=O)OC)O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)[C@](C[C@H]2OC(=O)/C=C/c1ccccc1)(OC(=O)C)C)O
• Canonical SMILES: OC[C@H]1O[C@@H](O[C@@H]2OC=C([C@@]3([C@H]2[C@@](C)(OC(=O)C)C[C@H]3OC(=O)/C=C/c2ccccc2)O)C(=O)OC)[C@@H]([C@H]([C@@H]1O)O)O
• InChI: InChI=1S/C28H34O14/c1-14(30)42-27(2)11-18(40-19(31)10-9-15-7-5-4-6-8-15)28(36)16(24(35)37-3)13-38-26(23(27)28)41-25-22(34)21(33)20(32)17(12-29)39-25/h4-10,13,17-18,20-23,25-26,29,32-34,36H,11-12H2,1-3H3/b10-9+/t17-,18-,20-,21+,22-,23-,25+,26+,27+,28-/m1/s1
• InChIKey: IMFOXIVSWVZHOK-WYCHZZGMSA-N

名称和登记号

名称

• IUPAC标准名: methyl (1S,4aR,5R,7S,7aS)-7-(acetyloxy)-4a-hydroxy-7-methyl-5-{[(2E)-3-phenylprop-2-enoyl]oxy}-1-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1H,4aH,5H,6H,7H,7aH-cyclopenta[c]pyran-4-carboxylate
• IUPAC传统名: methyl (1S,4aR,5R,7S,7aS)-7-(acetyloxy)-4a-hydroxy-7-methyl-5-{[(2E)-3-phenylprop-2-enoyl]oxy}-1-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1H,5H,6H,7aH-cyclopenta[c]pyran-4-carboxylate
• 别名: 6-O-trans-Cinnamoylphlorigidoside B

登记号

• CAS号: 1246012-25-8

理论计算性质

• Acid pKa: 12.009763
• 质子受体: 11
• 质子供体: 5
• LogD (pH = 5.5): -0.50343746
• LogD (pH = 7.4): -0.503448
• Log P: -0.50343734
• 摩尔折射率: 138.6914 cm^3
• 极化性: 56.040485 Å^3
• 极化表面积: 207.74 Å^2
• 可自由旋转的化学键: 11
• 里宾斯基五规则: false

分子性质

理化性质

• 外观: Oil