[(4aR,6R,7R,8S,8aS)-2-(3,4-Dihydroxyphenyl)-6-(Hydroxymethyl)-8-[(2S,3R,4R,5R,6S)-3,4,5-Trihydroxy-6-Methyloxan-2-Yl]Oxy-3,4a,6,7,8,8a-Hexahydro-2H-Pyrano[6,5-b][1,4]Dioxin-7-Yl] (E)-3-(3,4-Dihydroxyphenyl)Prop-2-Enoate
[CAS# 145985-09-7]

Identification

• Name: [(4aR,6R,7R,8S,8aS)-2-(3,4-Dihydroxyphenyl)-6-(Hydroxymethyl)-8-[(2S,3R,4R,5R,6S)-3,4,5-Trihydroxy-6-Methyloxan-2-Yl]Oxy-3,4a,6,7,8,8a-Hexahydro-2H-Pyrano[6,5-b][1,4]Dioxin-7-Yl] (E)-3-(3,4-Dihydroxyphenyl)Prop-2-Enoate
• Synonyms: [(4Ar,6R,7R,8S,8As)-2-(3,4-Dihydroxyphenyl)-6-(Hydroxymethyl)-8-[(2S,3R,4R,5R,6S)-3,4,5-Trihydroxy-6-Methyl-Tetrahydropyran-2-Yl]Oxy-3,4A,6,7,8,8A-Hexahydro-2H-Pyrano[6,5-B][1,4]Dioxin-7-Yl] (E)-3-(3,4-Dihydroxyphenyl)Prop-2-Enoate; (E)-3-(3,4-Dihydroxyphenyl)Prop-2-Enoic Acid [(4Ar,6R,7R,8S,8As)-2-(3,4-Dihydroxyphenyl)-6-(Hydroxymethyl)-8-[[(2S,3R,4R,5R,6S)-3,4,5-Trihydroxy-6-Methyl-2-Tetrahydropyranyl]Oxy]-3,4A,6,7,8,8A-Hexahydro-2H-Pyrano[6,5-B][1,4]Dioxin-7-Yl] Ester; (E)-3-(3,4-Dihydroxyphenyl)Acrylic Acid [(4Ar,6R,7R,8S,8As)-2-(3,4-Dihydroxyphenyl)-6-Methylol-8-[(2S,3R,4R,5R,6S)-3,4,5-Trihydroxy-6-Methyl-Tetrahydropyran-2-Yl]Oxy-3,4A,6,7,8,8A-Hexahydro-2H-Pyrano[6,5-B][1,4]Dioxin-7-Yl] Ester
• Molecular Formula: C₂₉H₃₄O₁₅
• Molecular Weight: 622.58
• CAS Registry Number: 145985-09-7
• SMILES: [C@@H]13OC(CO[C@@H]1O[C@@H]([C@@H](OC(=O)\C=C\C2=CC=C(O)C(=C2)O)[C@@H]3O[C@@H]4O[C@H]([C@H](O)[C@@H](O)[C@H]4O)C)CO)C5=CC=C(O)C(=C5)O
• InChI: 1S/C29H34O15/c1-12-22(36)23(37)24(38)28(40-12)44-26-25(43-21(35)7-3-13-2-5-15(31)17(33)8-13)19(10-30)42-29-27(26)41-20(11-39-29)14-4-6-16(32)18(34)9-14/h2-9,12,19-20,22-34,36-38H,10-11H2,1H3/b7-3+/t12-,19+,20?,22-,23+,24+,25+,26-,27-,28-,29+/m0/s1
• InChIKey: FPOYEEKZOOLVJA-DNBQVIFESA-N

Properties

• Density: 1.642g/cm³ (Cal.)
• Boiling point: 890.401°C at 760 mmHg (Cal.)
• Flash point: 290.387°C (Cal.)