6-({(1R,5R)-5-[(1E,3S)-3-Hydroxy-4,4-Dimethyl-1-Octen-1-Yl]-3,3-Dimethyl-2-Oxocyclopentyl}Sulfanyl)Hexanoic Acid

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Properties Simple | Detailed

Formula C23H40O4S
IUPAC Name 6-[(1r,5r)-5-[(e,3s)-3-hydroxy-4,4-dimethyl-oct-1-enyl]-3,3-dimethyl-2-oxo-cyclopentyl]sulfanylhexanoic acid
Molecular Mass 412.626 g·mol−1
Heat of Formation -1020.2 ± 16.7 kJ·mol−1
Dipole Moment 2.94 ± 1.08 D
Volume 563.03 Å 3
Surface Area 438.44 Å 2
HOMO Energy -8.71 ± 0.55 eV
LUMO Energy -0.02 ± eV
Point Group Symmetry C1
Synonyms
  • 10,10-dimethyl-11-deoxy-7-thia-16,16-dimethyl-pge1
  • 10,10-dimethyl-11-deoxy-7-thia-16,16-dimethylprostaglandin e1
  • 6-[(1r,5r)-5-[(e,3s)-3-hydroxy-4,4-dimethyl-oct-1-enyl]-3,3-dimethyl-2-oxo-cyclopentyl]sulfanylhexanoic acid
  • 6-[[(1r,5r)-5-[(e,3s)-3-hydroxy-4,4-dimethyl-oct-1-enyl]-2-keto-3,3-dimethyl-cyclopentyl]thio]hexanoic acid
  • 6-[[(1r,5r)-5-[(e,3s)-3-hydroxy-4,4-dimethyloct-1-enyl]-3,3-dimethyl-2-oxocyclopentyl]thio]hexanoic acid
  • hexanoic acid, 6-((5-(3-hydroxy-4,4-dimethyl-1-octenyl)-3,3-dimethyl-2-oxocyclopentyl)thio)-, (1r-(1alpha,5beta(1e,3s)))-
  • np 07 a
  • np-07-a
CAS Number(s)
  • 98677-36-2
InChIKey PQNZIUPPCQXNQQ-CIFTUNCOSA-N
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