(2E)-3-[3-{[(2Z,4E)-2,4-Hexadienoyloxy]Methyl}-5-(Hydroxymethyl)-4-Methoxy-2-Oxo-2H-Pyran-6-Yl]Acrylic Acid

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Properties Simple | Detailed

Formula C17H19O8+
IUPAC Name (e)-3-[5-[[(2z,4e)-hexa-2,4-dienoyl]oxymethyl]-3-(hydroxymethyl)-4-methoxy-6-oxo-pyran-2-yl]prop-2-enoic acid
Molecular Mass 351.328 g·mol−1
Heat of Formation -1141.9 ± 16.7 kJ·mol−1
Dipole Moment 4.29 ± 1.08 D
Volume 406.88 Å 3
Surface Area 360.26 Å 2
HOMO Energy -9.69 ± 0.55 eV
LUMO Energy -1.89 ± eV
Point Group Symmetry C1
Synonyms
  • (e)-3-[3-(hydroxymethyl)-4-methoxy-6-oxo-5-[[(2z,4e)-1-oxohexa-2,4-dienoxy]methyl]-2-pyranyl]prop-2-enoic acid
  • (e)-3-[5-[[(2z,4e)-hexa-2,4-dienoyl]oxymethyl]-3-(hydroxymethyl)-4-methoxy-6-oxo-pyran-2-yl]prop-2-enoic acid
  • (e)-3-[5-[[(2z,4e)-hexa-2,4-dienoyl]oxymethyl]-3-(hydroxymethyl)-4-methoxy-6-oxopyran-2-yl]prop-2-enoic acid
  • (e)-3-[5-[[(2z,4e)-hexa-2,4-dienoyl]oxymethyl]-6-keto-4-methoxy-3-methylol-pyran-2-yl]acrylic acid
  • 2,4-hexadienoic acid, n,n'-(1-((4-((bromoacetyl)amino)phenyl)methyl)-1,2-ethanediyl)bis(n-(carboxymethyl)-, (z,e,e)-
  • islandic acid
CAS Number(s)
  • 81827-56-7
InChIKey OUBRQRPPZKZTIX-GFCVGDSUSA-N
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