(2E)-4-({(3S,3Ar,4Z,7As)-5-Hydroxy-4-[(2E,4E)-1-Hydroxy-2,4-Hexadien-1-Ylidene]-3,6,7A-Trimethyl-2,7-Dioxo-2,3,3A,4,7,7A-Hexahydro-1-Benzofuran-3-Yl}Amino)-4-Oxo-2-Butenoic Acid

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Properties Simple | Detailed

Formula C21H23NO8
IUPAC Name (e)-4-[[(3s,3ar,4z,7as)-5-hydroxy-4-[(2e,4e)-1-hydroxyhexa-2,4-dienylidene]-3,6,7a-trimethyl-2,7-dioxo-3ah-benzofuran-3-yl]amino]-4-oxo-but-2-enoic acid
Molecular Mass 417.409 g·mol−1
Heat of Formation -1227.8 ± 16.7 kJ·mol−1
Dipole Moment 6.75 ± 1.08 D
Volume 483.89 Å 3
Surface Area 381.05 Å 2
HOMO Energy -8.98 ± 0.55 eV
LUMO Energy -1.01 ± eV
Point Group Symmetry C1
Synonyms
  • (e)-4-[[(3s,3ar,4z,7as)-5-hydroxy-4-[(2e,4e)-1-hydroxyhexa-2,4-dienylidene]-2,7-diketo-3,6,7a-trimethyl-3ah-benzofuran-3-yl]amino]-4-keto-but-2-enoic acid
  • (e)-4-[[(3s,3ar,4z,7as)-5-hydroxy-4-[(2e,4e)-1-hydroxyhexa-2,4-dienylidene]-3,6,7a-trimethyl-2,7-dioxo-3ah-1-benzofuran-3-yl]amino]-4-oxo-but-2-enoic acid
  • (e)-4-[[(3s,3ar,4z,7as)-5-hydroxy-4-[(2e,4e)-1-hydroxyhexa-2,4-dienylidene]-3,6,7a-trimethyl-2,7-dioxo-3ah-1-benzofuran-3-yl]amino]-4-oxobut-2-enoic acid
  • (e)-4-[[(3s,3ar,4z,7as)-5-hydroxy-4-[(2e,4e)-1-hydroxyhexa-2,4-dienylidene]-3,6,7a-trimethyl-2,7-dioxo-3ah-benzofuran-3-yl]amino]-4-oxo-but-2-enoic acid
  • (e)-4-[[(3s,3ar,4z,7as)-5-hydroxy-4-[(2e,4e)-1-hydroxyhexa-2,4-dienylidene]-3,6,7a-trimethyl-2,7-dioxo-3ah-benzofuran-3-yl]amino]-4-oxobut-2-enoic acid
  • 2-butenoic acid, 4-[[(3s,3ar,4z,7as)-2,3,3a,4,5,7a-hexahydro-7-hydroxy-4-[(2e,4e)-1-hydroxy-2,4-hexadienylidene]-3,6,7a-trimethyl-2,5-dioxo-3-benzofuranyl]amino]-4-oxo-, (2e)-
  • sorbicillactone a
InChIKey JACNBJFTXZEQNC-CVHNVBPNSA-N
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