(((2E)-2-((3As,4S,5R,6As)-5-Hydroxy-4-((3S,4S)-3-Hydroxy-4-Methyl-1,6-Nonadiyn-1-Yl)Hexahydro-2(1H)-Pentalenylidene)Ethyl)Oxy)Acetic Acid

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Properties Simple | Detailed

Formula C22H30O5
IUPAC Name 2-[(2e)-2-[(3as,4s,5r,6as)-5-hydroxy-4-[(3s,4s)-3-hydroxy-4-methyl-nona-1,6-diynyl]-3,3a,4,5,6,6a-hexahydro-1h-pentalen-2-ylidene]ethoxy]acetic acid
Molecular Mass 374.471 g·mol−1
Heat of Formation -592.2 ± 16.7 kJ·mol−1
Dipole Moment 4.56 ± 1.08 D
Volume 488.85 Å 3
Surface Area 435.21 Å 2
HOMO Energy -9.58 ± 0.55 eV
LUMO Energy 0.92 ± eV
Point Group Symmetry C1
Synonyms
  • (2-((2e,3as,4s,5r,6as)-hexahydro-5-hydroxy-4-((3s,4s)-3-hydroxy-4-methyl-1,6-nonadiynyl)-2(1h)-pentalenylidene)ethoxy)acetic acid
  • 13,14-didehydro-16,20-dimethyl-3-oxa-18,18,19,19-tetradehydro-6-carbaprostaglandin i2
  • 2-[(2e)-2-[(3as,4s,5r,6as)-5-hydroxy-4-[(3s,4s)-3-hydroxy-4-methyl-nona-1,6-diynyl]-3,3a,4,5,6,6a-hexahydro-1h-pentalen-2-ylidene]ethoxy]acetic acid
  • 2-[(2e)-2-[(3as,4s,5r,6as)-5-hydroxy-4-[(3s,4s)-3-hydroxy-4-methyl-nona-1,6-diynyl]-3,3a,4,5,6,6a-hexahydro-1h-pentalen-2-ylidene]ethoxy]ethanoic acid
  • 2-[(2e)-2-[(3as,4s,5r,6as)-5-hydroxy-4-[(3s,4s)-3-hydroxy-4-methylnona-1,6-diynyl]-3,3a,4,5,6,6a-hexahydro-1h-pentalen-2-ylidene]ethoxy]acetic acid
  • 5-(7-hydroxy-6-(3-hydroxy-4-methylnona-1,6-diynyl)-bicyclo(3.3.0)octan-3-yliden)-3-oxapentanoic acid
  • acetic acid, (2-(hexahydro-5-hydroxy-4-(3-hydroxy-4-methyl-1,6-nonadiynyl)-2(1h)-pentalenylidene)ethoxy)-, (3as-(2e,3aalpha,4alpha(3r*,4r*),5beta,6aalpha))-
  • pdsp2_001537
  • zk-96480
CAS Number(s)
  • 94079-80-8
  • 95722-07-9
InChIKey ARUGKOZUKWAXDS-SEWALLKFSA-N
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