Methyl 6-({(1R,2S,3R)-3-Hydroxy-2-[(1E,3S,5R)-3-Hydroxy-5-Methyl-1-Nonen-1-Yl]-5-Oxocyclopentyl}Sulfanyl)Hexanoate

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Properties Simple | Detailed

Formula C22H38O5S
IUPAC Name methyl 6-[(1r,2s,3r)-3-hydroxy-2-[(e,3s,5r)-3-hydroxy-5-methyl-non-1-enyl]-5-oxo-cyclopentyl]sulfanylhexanoate
Molecular Mass 414.599 g·mol−1
Heat of Formation -1151.5 ± 16.7 kJ·mol−1
Dipole Moment 4.33 ± 1.08 D
Volume 549.74 Å 3
Surface Area 397.29 Å 2
HOMO Energy -8.79 ± 0.55 eV
LUMO Energy -0.22 ± eV
Point Group Symmetry C1
Synonyms
  • 6-[[(1r,2s,3r)-3-hydroxy-2-[(e,3s,5r)-3-hydroxy-5-methyl-non-1-enyl]-5-keto-cyclopentyl]thio]hexanoic acid methyl ester
  • 6-[[(1r,2s,3r)-3-hydroxy-2-[(e,3s,5r)-3-hydroxy-5-methylnon-1-enyl]-5-oxocyclopentyl]thio]hexanoic acid methyl ester
  • methyl 6-[(1r,2s,3r)-3-hydroxy-2-[(e,3s,5r)-3-hydroxy-5-methyl-non-1-enyl]-5-oxo-cyclopentyl]sulfanylhexanoate
  • methyl 6-[(1r,2s,3r)-3-hydroxy-2-[(e,3s,5r)-3-hydroxy-5-methylnon-1-enyl]-5-oxocyclopentyl]sulfanylhexanoate
InChIKey KMYUINCCFSNYPC-QHUARRPLSA-N
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