(5Z)-5-[(3As,4S,5R,6As)-4-(Cyclohexylethynyl)-5-Hydroxyhexahydro-2(1H)-Pentalenylidene]Pentanoic Acid

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Properties Simple | Detailed

Formula C21H30O3
IUPAC Name (5z)-5-[(3as,4s,5r,6as)-4-(2-cyclohexylethynyl)-5-hydroxy-3,3a,4,5,6,6a-hexahydro-1h-pentalen-2-ylidene]pentanoic acid
Molecular Mass 330.461 g·mol−1
Heat of Formation -529.4 ± 16.7 kJ·mol−1
Dipole Moment 3.56 ± 1.08 D
Volume 438.48 Å 3
Surface Area 382.61 Å 2
HOMO Energy -9.44 ± 0.55 eV
LUMO Energy 0.98 ± eV
Point Group Symmetry C1
Synonyms
  • (5z)-5-[(3as,4s,5r,6as)-4-(2-cyclohexylethynyl)-5-hydroxy-3,3a,4,5,6,6a-hexahydro-1h-pentalen-2-ylidene]pentanoic acid
  • (5z)-5-[(3as,4s,5r,6as)-4-(2-cyclohexylethynyl)-5-hydroxy-3,3a,4,5,6,6a-hexahydro-1h-pentalen-2-ylidene]valeric acid
  • 15,16,17,18,19,20-hexanol-13,14-dehydro-14-(1-cyclohexyl)-9a-methanoprostaglandin i2
  • mm 706
  • mm-706
  • pentanoic acid, 5-(4-(cyclohexylethynyl)hexahydro-5-hydroxy-2(1h)-pentalenylidene)-, (3as-(3aalpha,4alpha,5beta,6aalpha))-
CAS Number(s)
  • 149639-79-2
InChIKey IXOZOKPCBZHURA-IDCLTSITSA-N
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