(2-{(1S,2R,3As,7As)-2-Hydroxy-1-[(3S)-3-Hydroxy-4,4-Dimethyl-1,6-Nonadiyn-1-Yl]-2,3,3A,6,7,7A-Hexahydro-1H-Inden-5-Yl}Ethoxy)Acetic Acid

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Properties Simple | Detailed

Formula C24H34O5
IUPAC Name 2-[2-[(1s,2r,3as,7as)-2-hydroxy-1-[(3s)-3-hydroxy-4,4-dimethyl-nona-1,6-diynyl]-2,3,3a,6,7,7a-hexahydro-1h-inden-5-yl]ethoxy]acetic acid
Molecular Mass 402.524 g·mol−1
Heat of Formation -671.8 ± 16.7 kJ·mol−1
Dipole Moment 4.08 ± 1.08 D
Volume 529.07 Å 3
Surface Area 417.8 Å 2
HOMO Energy -9.26 ± 0.55 eV
LUMO Energy 0.66 ± eV
Point Group Symmetry C1
Synonyms
  • 2-[2-[(1s,2r,3as,7as)-2-hydroxy-1-[(3s)-3-hydroxy-4,4-dimethyl-nona-1,6-diynyl]-2,3,3a,6,7,7a-hexahydro-1h-inden-5-yl]ethoxy]acetic acid
  • 2-[2-[(1s,2r,3as,7as)-2-hydroxy-1-[(3s)-3-hydroxy-4,4-dimethyl-nona-1,6-diynyl]-2,3,3a,6,7,7a-hexahydro-1h-inden-5-yl]ethoxy]ethanoic acid
  • 2-[2-[(1s,2r,3as,7as)-2-hydroxy-1-[(3s)-3-hydroxy-4,4-dimethylnona-1,6-diynyl]-2,3,3a,6,7,7a-hexahydro-1h-inden-5-yl]ethoxy]acetic acid
  • acetic acid, (2-(2,3,3a,6,7,7a-hexahydro-2-hydroxy-1-(3-hydroxy-4,4-diemthyl-1,6-nonadiynyl)-1h-inden-5-yl)ethoxy)-, (1s-(1alpha(r*),2beta,3aalpha,7aalpha))-
  • ty 11223
  • ty-11223
CAS Number(s)
  • 140694-43-5
InChIKey XTIXMPSOPHPWLE-VNXMGFANSA-N
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