(3R,4aS)-5-Ethenyl-3-[(4S)-4-Hydroxy-6-(4-Hydroxyphenyl)-2-Oxohexyl]-6-[(2S,3R,4S,5S,6R)-3,4,5-Trihydroxy-6-(Hydroxymethyl)Oxan-2-Yl]Oxy-4,4A,5,6-Tetrahydro-3H-Pyrano[5,4-c]Pyran-1-One
[CAS# 161161-66-6]

Identification

• Name: (3R,4aS)-5-Ethenyl-3-[(4S)-4-Hydroxy-6-(4-Hydroxyphenyl)-2-Oxohexyl]-6-[(2S,3R,4S,5S,6R)-3,4,5-Trihydroxy-6-(Hydroxymethyl)Oxan-2-Yl]Oxy-4,4A,5,6-Tetrahydro-3H-Pyrano[5,4-c]Pyran-1-One
• Synonyms: (3R,4As)-3-[(4S)-4-Hydroxy-6-(4-Hydroxyphenyl)-2-Oxo-Hexyl]-6-[(2S,3R,4S,5S,6R)-3,4,5-Trihydroxy-6-(Hydroxymethyl)Tetrahydropyran-2-Yl]Oxy-5-Vinyl-4,4A,5,6-Tetrahydro-3H-Pyrano[5,4-C]Pyran-1-One; (3R,4As)-3-[(4S)-4-Hydroxy-6-(4-Hydroxyphenyl)-2-Oxohexyl]-6-[[(2S,3R,4S,5S,6R)-3,4,5-Trihydroxy-6-(Hydroxymethyl)-2-Tetrahydropyranyl]Oxy]-5-Vinyl-4,4A,5,6-Tetrahydro-3H-Pyrano[5,4-C]Pyran-1-One; (3R,4As)-3-[(4S)-4-Hydroxy-6-(4-Hydroxyphenyl)-2-Keto-Hexyl]-6-[(2S,3R,4S,5S,6R)-3,4,5-Trihydroxy-6-Methylol-Tetrahydropyran-2-Yl]Oxy-5-Vinyl-4,4A,5,6-Tetrahydro-3H-Pyrano[5,4-C]Pyran-1-One
• Molecular Formula: C₂₈H₃₆O₁₂
• Molecular Weight: 564.59
• CAS Registry Number: 161161-66-6
• SMILES: [C@@H]23C(=COC(O[C@@H]1O[C@@H]([C@@H](O)[C@H](O)[C@H]1O)CO)C2C=C)C(O[C@H](C3)CC(=O)C[C@@H](O)CCC4=CC=C(O)C=C4)=O
• InChI: 1S/C28H36O12/c1-2-19-20-11-18(10-17(32)9-16(31)8-5-14-3-6-15(30)7-4-14)38-26(36)21(20)13-37-27(19)40-28-25(35)24(34)23(33)22(12-29)39-28/h2-4,6-7,13,16,18-20,22-25,27-31,33-35H,1,5,8-12H2/t16-,18-,19?,20-,22+,23+,24-,25+,27?,28-/m0/s1
• InChIKey: RUFLRJSDVWBAIK-ANTYXGBGSA-N

Properties

• Density: 1.456g/cm³ (Cal.)
• Boiling point: 883.22°C at 760 mmHg (Cal.)
• Flash point: 290.927°C (Cal.)