(2-{(1R,2R,3As,7As)-2-Hydroxy-1-[(1E,3R)-3-Hydroxy-4-Methyl-4-Phenoxy-1-Penten-1-Yl]-2,3,3A,6,7,7A-Hexahydro-1H-Inden-5-Yl}Ethoxy)Acetic Acid

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Properties Simple | Detailed

Formula C25H34O6
IUPAC Name 2-[2-[(1r,2r,3as,7as)-2-hydroxy-1-[(e,3r)-3-hydroxy-4-methyl-4-phenoxy-pent-1-enyl]-2,3,3a,6,7,7a-hexahydro-1h-inden-5-yl]ethoxy]acetic acid
Molecular Mass 430.534 g·mol−1
Heat of Formation -1038.9 ± 16.7 kJ·mol−1
Dipole Moment 6.24 ± 1.08 D
Volume 542.78 Å 3
Surface Area 426.31 Å 2
HOMO Energy -9.18 ± 0.55 eV
LUMO Energy 0.39 ± eV
Point Group Symmetry C1
Synonyms
  • 2-[2-[(1r,2r,3as,7as)-2-hydroxy-1-[(e,3r)-3-hydroxy-4-methyl-4-(phenoxy)pent-1-enyl]-2,3,3a,6,7,7a-hexahydro-1h-inden-5-yl]ethoxy]acetic acid
  • 2-[2-[(1r,2r,3as,7as)-2-hydroxy-1-[(e,3r)-3-hydroxy-4-methyl-4-(phenoxy)pent-1-enyl]-2,3,3a,6,7,7a-hexahydro-1h-inden-5-yl]ethoxy]ethanoic acid
  • 3-(3-oxa-4-carboxybutyl)-7-exo-(3-hydroxy-4-methyl-4-phenoxy-1-pentenyl)-8-endo-hydroxybicyclo(4.3.0)non-2-ene
  • acetic acid, (2-(2,3,3a,6,7,7a-hexahydro-2-hydroxy-1-(3-hydroxy-4-methyl-4-phenoxy-1-pentenyl)-1h-inden-5-yl)ethoxy)-, (1alpha(1e,3r*),2beta,3aalpha,7aalpha)-
  • ty 10957
  • ty-10957
CAS Number(s)
  • 117028-28-1
InChIKey MYKBQVAHYUHFQI-ANAHPKEFSA-N
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