[(2S,3R,4S,5S,6R)-3,4,5-Trihydroxy-6-[[(2R,3R,4R,5R,6S)-3,4,5-Trihydroxy-6-Methyloxan-2-Yl]Oxymethyl]Oxan-2-Yl] (E)-3-(3,4-Dihydroxyphenyl)Prop-2-Enoate
[CAS 128585-97-7]

Identification

• Name: [(2S,3R,4S,5S,6R)-3,4,5-Trihydroxy-6-[[(2R,3R,4R,5R,6S)-3,4,5-Trihydroxy-6-Methyloxan-2-Yl]Oxymethyl]Oxan-2-Yl] (E)-3-(3,4-Dihydroxyphenyl)Prop-2-Enoate
• Synonyms: [(2S,3R,4S,5S,6R)-3,4,5-Trihydroxy-6-[[(2R,3R,4R,5R,6S)-3,4,5-Trihydroxy-6-Methyl-Tetrahydropyran-2-Yl]Oxymethyl]Tetrahydropyran-2-Yl] (E)-3-(3,4-Dihydroxyphenyl)Prop-2-Enoate; (E)-3-(3,4-Dihydroxyphenyl)Prop-2-Enoic Acid [(2S,3R,4S,5S,6R)-3,4,5-Trihydroxy-6-[[(2R,3R,4R,5R,6S)-3,4,5-Trihydroxy-6-Methyl-2-Tetrahydropyranyl]Oxymethyl]-2-Tetrahydropyranyl] Ester; (E)-3-(3,4-Dihydroxyphenyl)Acrylic Acid [(2S,3R,4S,5S,6R)-3,4,5-Trihydroxy-6-[[(2R,3R,4R,5R,6S)-3,4,5-Trihydroxy-6-Methyl-Tetrahydropyran-2-Yl]Oxymethyl]Tetrahydropyran-2-Yl] Ester
• Molecular Formula: C₂₁H₂₈O₁₃
• Molecular Weight: 488.44
• CAS Registry Number: 128585-97-7
• SMILES: [C@@H]2(O[C@@H](OC(=O)\C=C\C1=CC=C(O)C(=C1)O)[C@H](O)[C@@H](O)[C@@H]2O)CO[C@@H]3O[C@H]([C@H](O)[C@@H](O)[C@H]3O)C
• InChI: 1S/C21H28O13/c1-8-14(25)16(27)18(29)20(32-8)31-7-12-15(26)17(28)19(30)21(33-12)34-13(24)5-3-9-2-4-10(22)11(23)6-9/h2-6,8,12,14-23,25-30H,7H2,1H3/b5-3+/t8-,12+,14-,15+,16+,17-,18+,19+,20+,21-/m0/s1
• InChIKey: VMCOATNLXZKVSB-JRQIJAMCSA-N

Properties

• Density: 1.65g/cm³ (Cal.)
• Boiling point: 789.379°C at 760 mmHg (Cal.)
• Flash point: 272.247°C (Cal.)