3-Chloro-4,6-Dihydroxy-5-{(2E,6E)-7-[(2S,4S)-4-Hydroxy-5,5-Dimethyltetrahydro-2-Furanyl]-3-Methyl-2,6-Octadien-1-Yl}-2-Methylbenzaldehyde

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Properties Simple | Detailed

Formula C23H31ClO5
IUPAC Name (3s,5s)-5-[(1e,6s,8z)-9-chloro-9-hydroxy-6-[(1e)-2-(hydroxymethyl)-3-methyl-buta-1,3-dienoxy]-1-methyl-5-methylene-nona-1,8-dienyl]-2,2-dimethyl-tetrahydrofuran-3-ol
Molecular Mass 422.942 g·mol−1
Heat of Formation -965.0 ± 16.7 kJ·mol−1
Dipole Moment 2.50 ± 1.08 D
Volume 514.54 Å 3
Surface Area 438.56 Å 2
HOMO Energy -9.16 ± 0.55 eV
LUMO Energy 2.18 ± eV
Point Group Symmetry C1
Synonyms
  • 5-chloro-2,4-dihydroxy-3-[(2e,6e)-7-[(2s,4s)-4-hydroxy-5,5-dimethyl-2-tetrahydrofuranyl]-3-methylocta-2,6-dienyl]-6-methylbenzaldehyde
  • 5-chloro-2,4-dihydroxy-3-[(2e,6e)-7-[(2s,4s)-4-hydroxy-5,5-dimethyl-oxolan-2-yl]-3-methyl-octa-2,6-dienyl]-6-methyl-benzaldehyde
  • 5-chloro-2,4-dihydroxy-3-[(2e,6e)-7-[(2s,4s)-4-hydroxy-5,5-dimethyl-tetrahydrofuran-2-yl]-3-methyl-octa-2,6-dienyl]-6-methyl-benzaldehyde
  • ascofuranol
  • benzaldehyde, 3-chloro-4,6-dihydroxy-2-methyl-5-(3-methyl-7-(tetrahydro-4-hydroxy-5,5-dimethyl-2-furanyl)-2,6-octadienyl)-, (2s-(2alpha(2e,6e),4alpha))-
CAS Number(s)
  • 51759-79-6
  • 99529-62-1
InChIKey YHXSUSPTGLHIRR-UZFWGDPLSA-N
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