3-Benzofuranmethanol, 2,3-Dihydro-2-(4-Hydroxy-3,5-Dimethoxyphenyl)-5-[(1E)-3-Hydroxy-1-Propenyl]-7-Methoxy-, (2R,3S)-

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Properties Simple | Detailed

Formula C21H24O7
IUPAC Name 4-[(2r,3s)-3-(hydroxymethyl)-5-[(e)-3-hydroxyprop-1-enyl]-7-methoxy-2,3-dihydrobenzofuran-2-yl]-2,6-dimethoxy-phenol
Molecular Mass 388.411 g·mol−1
Heat of Formation -951.3 ± 16.7 kJ·mol−1
Dipole Moment 4.85 ± 1.08 D
Volume 450.76 Å 3
Surface Area 399.35 Å 2
HOMO Energy -8.51 ± 0.55 eV
LUMO Energy -0.18 ± eV
Point Group Symmetry C1
Synonyms
  • (-)-simulanol
  • 4-[(2r,3s)-3-(hydroxymethyl)-5-[(e)-3-hydroxyprop-1-enyl]-7-methoxy-2,3-dihydro-1-benzofuran-2-yl]-2,6-dimethoxy-phenol
  • 4-[(2r,3s)-3-(hydroxymethyl)-5-[(e)-3-hydroxyprop-1-enyl]-7-methoxy-2,3-dihydro-1-benzofuran-2-yl]-2,6-dimethoxyphenol
  • 4-[(2r,3s)-3-(hydroxymethyl)-5-[(e)-3-hydroxyprop-1-enyl]-7-methoxy-2,3-dihydrobenzofuran-2-yl]-2,6-dimethoxy-phenol
  • 4-[(2r,3s)-3-(hydroxymethyl)-5-[(e)-3-hydroxyprop-1-enyl]-7-methoxy-2,3-dihydrobenzofuran-2-yl]-2,6-dimethoxyphenol
  • 4-[(2r,3s)-5-[(e)-3-hydroxyprop-1-enyl]-7-methoxy-3-methylol-2,3-dihydrobenzofuran-2-yl]-2,6-dimethoxy-phenol
  • 4-[3-hydroxymethyl-5-((e)-3-hydroxypropenyl)-7-methoxy-2,3-dihydrobenzofuran-2-yl]-2,6-dimethoxy-phenol
  • 4-[3-hydroxymethyl-5-(3-hydroxy-propenyl)-7-methoxy-2,3-dihydro-benzofuran-2-yl]-2,6-dimethoxy-phenol
  • rel-4-{(2r,3s)-3-(hydroxymethyl)-5-[(1e)-3-hydroxyprop-1-en-1-yl]-7-methoxy-2,3-dihydro-1-benzofuran-2-yl}-2,6-dimethoxyphenol
InChIKey SGRRPSBKBJVKJE-SQBHOSFOSA-N
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