1-[(3S,4R)-3-Hydroxy-2,2-Dimethyl-6-(Phenylsulfonyl)-3,4-Dihydro-2H-Chromen-4-Yl]-2-Pyrrolidinone

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Properties Simple | Detailed

Formula C21H23NO5S
IUPAC Name 1-[(3s,4r)-6-(benzenesulfonyl)-3-hydroxy-2,2-dimethyl-chroman-4-yl]pyrrolidin-2-one
Molecular Mass 401.476 g·mol−1
Heat of Formation -743.3 ± 16.7 kJ·mol−1
Dipole Moment 7.26 ± 1.08 D
Volume 454.34 Å 3
Surface Area 349.98 Å 2
HOMO Energy -9.53 ± 0.55 eV
LUMO Energy -0.60 ± eV
Point Group Symmetry C1
Synonyms
  • (+)-1-((3s,4r)-3-hydroxy-2,2-dimethyl-6-(phenylsulfonyl)-4-chromanyl)-2-pyrrolidinone
  • 1-[(3s,4r)-3-hydroxy-2,2-dimethyl-6-phenylsulfonyl-4-chromanyl]-2-pyrrolidinone
  • 1-[(3s,4r)-3-hydroxy-2,2-dimethyl-6-phenylsulfonyl-chroman-4-yl]-2-pyrrolidone
  • 1-[(3s,4r)-3-hydroxy-2,2-dimethyl-6-phenylsulfonyl-chroman-4-yl]pyrrolidin-2-one
  • 1-[(3s,4r)-3-hydroxy-2,2-dimethyl-6-phenylsulfonylchroman-4-yl]pyrrolidin-2-one
  • 2-pyrrolidinone, 1-(3,4-dihydro-3-hydroxy-2,2-dimethyl-6-(phenylsulfonyl)-2h-1-benzopyran-4-yl)-, (3s-trans)-
  • hoe 234
  • rilmakalim
CAS Number(s)
  • 132014-21-2
InChIKey LKAQWOWWTKFLNX-UXHICEINSA-N
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