4-[2-(beta-D-Glucopyranosyloxy)Ethyl]-4-Hydroxy-2,5-Cyclohexadien-1-One
[CAS# 40661-45-8]

Identification

• Name: 4-[2-(beta-D-Glucopyranosyloxy)Ethyl]-4-Hydroxy-2,5-Cyclohexadien-1-One
• Synonyms: 4-Hydroxy-4-[2-[(2S,3S,4R,5R,6S)-3,4,5-Trihydroxy-6-(Hydroxymethyl)Tetrahydropyran-2-Yl]Oxyethyl]Cyclohexa-2,5-Dien-1-One; 4-Hydroxy-4-[2-[[(2S,3S,4R,5R,6S)-3,4,5-Trihydroxy-6-(Hydroxymethyl)-2-Tetrahydropyranyl]Oxy]Ethyl]-1-Cyclohexa-2,5-Dienone; 4-Hydroxy-4-[2-[(2S,3S,4R,5R,6S)-3,4,5-Trihydroxy-6-Methylol-Tetrahydropyran-2-Yl]Oxyethyl]Cyclohexa-2,5-Dien-1-One
• Molecular Formula: C₁₄H₂₀O₈
• Molecular Weight: 316.31
• CAS Registry Number: 40661-45-8
• SMILES: [C@@H]1([C@@H]([C@H]([C@H](CO)O[C@@H]1OCCC2(C=CC(C=C2)=O)O)O)O)O
• InChI: 1S/C14H20O8/c15-7-9-10(17)11(18)12(19)13(22-9)21-6-5-14(20)3-1-8(16)2-4-14/h1-4,9-13,15,17-20H,5-7H2/t9-,10-,11+,12-,13-/m0/s1
• InChIKey: VTVARPTUBCBNJX-WJTVCTBASA-N

Properties

• Density: 1.515g/cm³ (Cal.)
• Boiling point: 601.986°C at 760 mmHg (Cal.)
• Flash point: 226.325°C (Cal.)