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

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Properties Simple | Detailed

Formula C23H31ClO5S
IUPAC Name 6-[(1r,5r)-5-[(e,3r)-4-(3-chlorophenoxy)-3-hydroxy-but-1-enyl]-3,3-dimethyl-2-oxo-cyclopentyl]sulfanylhexanoic acid
Molecular Mass 455.007 g·mol−1
Heat of Formation -974.7 ± 16.7 kJ·mol−1
Dipole Moment 4.52 ± 1.08 D
Volume 549.85 Å 3
Surface Area 422.98 Å 2
HOMO Energy -8.59 ± 0.55 eV
LUMO Energy -0.42 ± eV
Point Group Symmetry C1
Synonyms
  • 10,10-dimethyl-11-deoxy-7-thia-16-meta-chlorophenoxy-17,18,19,20-tetranol-prostaglandin e1
  • 10,10-dmdtcpt-pge1
  • 6-[(1r,5r)-5-[(e,3r)-4-(3-chlorophenoxy)-3-hydroxy-but-1-enyl]-3,3-dimethyl-2-oxo-cyclopentyl]sulfanylhexanoic acid
  • 6-[(1r,5r)-5-[(e,3r)-4-(3-chlorophenoxy)-3-hydroxybut-1-enyl]-3,3-dimethyl-2-oxocyclopentyl]sulfanylhexanoic acid
  • 6-[[(1r,5r)-5-[(e,3r)-4-(3-chlorophenoxy)-3-hydroxy-but-1-enyl]-2-keto-3,3-dimethyl-cyclopentyl]thio]hexanoic acid
  • 6-[[(1r,5r)-5-[(e,3r)-4-(3-chlorophenoxy)-3-hydroxybut-1-enyl]-3,3-dimethyl-2-oxocyclopentyl]thio]hexanoic acid
  • hexanoic acid, 6-((5-(4-(3-chlorophenoxy)-3-hydroxy-1-butenyl)-3,3-dimethyl-2-oxocyclopentyl)thio)-, (1r-(1alpha,5beta(1e,3r*)))-
  • np 13 a
  • np-13-a
CAS Number(s)
  • 98677-34-0
InChIKey NPZAJGUFIOUJJX-QEOQUJROSA-N
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