4-Dimethylcaffeoylmussatioside
[CAS# 122279-91-8]

Identification

• Name: 4-Dimethylcaffeoylmussatioside
• Synonyms: [(2S,3S,4S,5R,6R)-5-Hydroxy-2-Methyl-6-[[(2R,3S,4S,5R,6R)-3,4,5-Trihydroxy-6-[2-(4-Hydroxyphenyl)Ethoxy]Tetrahydropyran-2-Yl]Methoxy]-4-[(2S,3R,4S,5R)-3,4,5-Trihydroxytetrahydropyran-2-Yl]Oxy-Tetrahydropyran-3-Yl] (E)-3-(3,4-Dimethoxyphenyl)Prop-2-Enoate; (E)-3-(3,4-Dimethoxyphenyl)Prop-2-Enoic Acid [(2S,3S,4S,5R,6R)-5-Hydroxy-2-Methyl-6-[[(2R,3S,4S,5R,6R)-3,4,5-Trihydroxy-6-[2-(4-Hydroxyphenyl)Ethoxy]-2-Tetrahydropyranyl]Methoxy]-4-[[(2S,3R,4S,5R)-3,4,5-Trihydroxy-2-Tetrahydropyranyl]Oxy]-3-Tetrahydropyranyl] Ester; (E)-3-(3,4-Dimethoxyphenyl)Acrylic Acid [(2S,3S,4S,5R,6R)-5-Hydroxy-2-Methyl-6-[[(2R,3S,4S,5R,6R)-3,4,5-Trihydroxy-6-[2-(4-Hydroxyphenyl)Ethoxy]Tetrahydropyran-2-Yl]Methoxy]-4-[(2S,3R,4S,5R)-3,4,5-Trihydroxytetrahydropyran-2-Yl]Oxy-Tetrahydropyran-3-Yl] Ester
• Molecular Formula: C₃₆H₄₈O₁₈
• Molecular Weight: 768.76
• CAS Registry Number: 122279-91-8
• SMILES: [C@@H]1([C@H]([C@@H](O[C@H]([C@@H]1OC(/C=C/C2=CC(=C(C=C2)OC)OC)=O)C)OC[C@H]3O[C@H]([C@H](O)[C@H]([C@@H]3O)O)OCCC4=CC=C(C=C4)O)O)O[C@H]5[C@@H]([C@@H](O)[C@@H](CO5)O)O
• InChI: 1S/C36H48O18/c1-17-32(53-25(39)11-7-19-6-10-22(46-2)23(14-19)47-3)33(54-35-29(43)26(40)21(38)15-49-35)31(45)36(51-17)50-16-24-27(41)28(42)30(44)34(52-24)48-13-12-18-4-8-20(37)9-5-18/h4-11,14,17,21,24,26-38,40-45H,12-13,15-16H2,1-3H3/b11-7+/t17-,21+,24+,26-,27+,28-,29+,30+,31+,32-,33-,34+,35-,36+/m0/s1
• InChIKey: URSRDDAXMAGFTC-KXXDLYTDSA-N

Properties

• Density: 1.504g/cm³ (Cal.)
• Boiling point: 968.612°C at 760 mmHg (Cal.)
• Flash point: 297.064°C (Cal.)