(1S,4aS,8R,8aS)-1-[(2S,3R,4S,5S,6R)-6-[[(E)-3-(3,4-Dihydroxyphenyl)Prop-2-Enoyl]Oxymethyl]-3,4,5-Trihydroxyoxan-2-Yl]Oxy-8-Methyl-6-Oxo-4A,5,8,8alpha-Tetrahydro-1H-Pyrano[5,4-c]Pyran-4-Carboxylic Acid
[CAS# 123562-49-2]

Identification

• Name: (1S,4aS,8R,8aS)-1-[(2S,3R,4S,5S,6R)-6-[[(E)-3-(3,4-Dihydroxyphenyl)Prop-2-Enoyl]Oxymethyl]-3,4,5-Trihydroxyoxan-2-Yl]Oxy-8-Methyl-6-Oxo-4A,5,8,8alpha-Tetrahydro-1H-Pyrano[5,4-c]Pyran-4-Carboxylic Acid
• Synonyms: (1S,4As,8R,8As)-1-[(2S,3R,4S,5S,6R)-6-[[(E)-3-(3,4-Dihydroxyphenyl)Prop-2-Enoyl]Oxymethyl]-3,4,5-Trihydroxy-Tetrahydropyran-2-Yl]Oxy-8-Methyl-6-Oxo-4A,5,8,8A-Tetrahydro-1H-Pyrano[5,4-C]Pyran-4-Carboxylic Acid; (1S,4As,8R,8As)-1-[[(2S,3R,4S,5S,6R)-6-[[(E)-3-(3,4-Dihydroxyphenyl)-1-Oxoprop-2-Enoxy]Methyl]-3,4,5-Trihydroxy-2-Tetrahydropyranyl]Oxy]-8-Methyl-6-Oxo-4A,5,8,8A-Tetrahydro-1H-Pyrano[5,4-C]Pyran-4-Carboxylic Acid; (1S,4As,8R,8As)-1-[(2S,3R,4S,5S,6R)-6-[[(E)-3-(3,4-Dihydroxyphenyl)Acryloyl]Oxymethyl]-3,4,5-Trihydroxy-Tetrahydropyran-2-Yl]Oxy-6-Keto-8-Methyl-4A,5,8,8A-Tetrahydro-1H-Pyrano[5,4-C]Pyran-4-Carboxylic Acid
• Molecular Formula: C₂₅H₂₈O₁₄
• Molecular Weight: 552.49
• CAS Registry Number: 123562-49-2
• SMILES: [C@@H]14[C@@H](C(=CO[C@H]1O[C@@H]2O[C@@H]([C@@H](O)[C@H](O)[C@H]2O)COC(=O)\C=C\C3=CC=C(O)C(=C3)O)C(=O)O)CC(O[C@@H]4C)=O
• InChI: 1S/C25H28O14/c1-10-19-12(7-18(29)37-10)13(23(33)34)8-36-24(19)39-25-22(32)21(31)20(30)16(38-25)9-35-17(28)5-3-11-2-4-14(26)15(27)6-11/h2-6,8,10,12,16,19-22,24-27,30-32H,7,9H2,1H3,(H,33,34)/b5-3+/t10-,12-,16-,19-,20-,21+,22-,24+,25+/m1/s1
• InChIKey: LNUWWJOQXXRYFK-WTRMFIOSSA-N

Properties

• Density: 1.629g/cm³ (Cal.)
• Boiling point: 885.139°C at 760 mmHg (Cal.)
• Flash point: 298.083°C (Cal.)