(3S,4aS,5R,6S)-5-ethenyl-3-methoxy-6-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1H,3H,4H,4aH,5H,6H-pyrano[3,4-c]pyran-1-one

• ChemBase编号: 305246
• 分子式: C17H24O10
• 平均质量: 388.36646
• 单一同位素质量: 388.13694697
• SMILES: [C@H]12[C@H]([C@@H](OC=C1C(=O)O[C@@H](C2)OC)O[C@@H]1O[C@@H]([C@H]([C@@H]([C@H]1O)O)O)CO)C=C
• Canonical SMILES: C=C[C@H]1[C@@H](OC=C2[C@H]1C[C@@H](OC)OC2=O)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O
• InChI: InChI=1S/C17H24O10/c1-3-7-8-4-11(23-2)26-15(22)9(8)6-24-16(7)27-17-14(21)13(20)12(19)10(5-18)25-17/h3,6-8,10-14,16-21H,1,4-5H2,2H3/t7-,8+,10-,11+,12-,13+,14-,16+,17+/m1/s1
• InChIKey: RAYZRCGMIDUTKS-RJFLBQOQSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4aS,5R,6S)-5-ethenyl-3-methoxy-6-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1H,3H,4H,4aH,5H,6H-pyrano[3,4-c]pyran-1-one
• IUPAC传统名: (3S,4aS,5R,6S)-5-ethenyl-3-methoxy-6-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3H,4H,4aH,5H,6H-pyrano[3,4-c]pyran-1-one
• 别名: Epivogeloside

登记号

• CAS号: 118627-52-4

理论计算性质

• Acid pKa: 12.207016
• 质子受体: 9
• 质子供体: 4
• LogD (pH = 5.5): -1.0789937
• LogD (pH = 7.4): -1.0790004
• Log P: -1.0789937
• 摩尔折射率: 87.3395 cm^3
• 极化性: 35.686153 Å^3
• 极化表面积: 144.14 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: Powder