{4-[(2R,4S,6R)-2-[4-(Aminomethyl)Phenyl]-6-{[(4,5-Diphenyl-1,3-Oxazol-2-Yl)Sulfanyl]Methyl}-1,3-Dioxan-4-Yl]Phenyl}Methanol

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Properties Simple | Detailed

Formula C28H17N2O4S
IUPAC Name [4-[(4,7-dimethylene-7ah-1,3-benzoxazol-3-ium-2-yl)sulfanyl]-1-[4-(oxomethylene)cyclohexa-2,5-dien-1-ylidene]but-2-ynyl] 4-cyanobenzoate
Molecular Mass 477.511 g·mol−1
Heat of Formation 3473.1 ± 16.7 kJ·mol−1
Dipole Moment 4.03 ± 1.08 D
Volume 532.87 Å 3
Surface Area 425.15 Å 2
HOMO Energy -8.60 ± 0.55 eV
LUMO Energy -2.42 ± eV
Point Group Symmetry C1
Synonyms
  • [4-[(2r,4s,6r)-2-[4-(aminomethyl)phenyl]-6-[[4,5-di(phenyl)-1,3-oxazol-2-yl]sulfanylmethyl]-1,3-dioxan-4-yl]phenyl]methanol
  • [4-[(2r,4s,6r)-2-[4-(aminomethyl)phenyl]-6-[[4,5-di(phenyl)oxazol-2-yl]sulfanylmethyl]-1,3-dioxan-4-yl]phenyl]methanol
  • [4-[(2r,4s,6r)-2-[4-(aminomethyl)phenyl]-6-[[[4,5-di(phenyl)-2-oxazolyl]thio]methyl]-1,3-dioxan-4-yl]phenyl]methanol
  • [4-[(2r,4s,6r)-2-[4-(aminomethyl)phenyl]-6-[[[4,5-di(phenyl)oxazol-2-yl]thio]methyl]-1,3-dioxan-4-yl]phenyl]methanol
  • diox2_022909
  • diox3_000472
InChIKey LHHFSQJSPYQFHV-ROCBYOHGSA-N
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