(3S,4R)-3-Hydroxy-2,2-Dimethyl-4-[(3-Oxo-1-Cyclopenten-1-Yl)Oxy]-6-Chromanecarbonitrile

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Properties Simple | Detailed

Formula C17H17NO4
IUPAC Name (3s,4r)-3-hydroxy-2,2-dimethyl-4-(3-oxocyclopenten-1-yl)oxy-chromane-6-carbonitrile
Molecular Mass 299.321 g·mol−1
Heat of Formation -461.0 ± 16.7 kJ·mol−1
Dipole Moment 6.37 ± 1.08 D
Volume 354.28 Å 3
Surface Area 309.2 Å 2
HOMO Energy -9.79 ± 0.55 eV
LUMO Energy -0.97 ± eV
Point Group Symmetry C1
Synonyms
  • (3s,4r)-3-hydroxy-2,2-dimethyl-4-[(3-oxo-1-cyclopentenyl)oxy]-6-chromancarbonitrile
  • (3s,4r)-3-hydroxy-2,2-dimethyl-4-[(3-oxo-1-cyclopentenyl)oxy]chroman-6-carbonitrile
  • (3s,4r)-3-hydroxy-4-[(3-keto-1-cyclopentenyl)oxy]-2,2-dimethyl-chroman-6-carbonitrile
  • 2h-1-benzopyran-6-carbonitrile, 3,4-dihydro-3-hydroxy-2,2-dimethyl-4-((3-oxo-1-cyclopenten-1-yl)oxy)- (3s-trans)-
  • 3,4-dihydro-3-hydroxy-2,2-dimethyl-4-(3-oxo-cyclopent-1-enyloxy)-2h-1-benzopyran-6-carbonitrile
  • bio1_000130
  • bio1_000619
  • bio1_001108
  • bio2_000149
  • bio2_000629
  • cbiol_001844
  • sdz pco 400
  • sdz pco-400
CAS Number(s)
  • 121055-10-5
InChIKey WJBHHTPFTVKZCV-CVEARBPZSA-N
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