(R)-Quinuclidinyl (2S)-2-B-Hydroxy-A-(2-((R)-Methylsulfinyl)Ethyl)Hydratropate

Molecule SVG Image

Properties Simple | Detailed

Formula C19H27NO4S
IUPAC Name [(3r)-quinuclidin-3-yl] (2s)-2-(hydroxymethyl)-4-[(r)-methylsulfinyl]-2-phenyl-butanoate
Molecular Mass 365.487 g·mol−1
Heat of Formation -617.7 ± 16.7 kJ·mol−1
Dipole Moment 7.66 ± 1.08 D
Volume 436.24 Å 3
Surface Area 359.69 Å 2
HOMO Energy -8.55 ± 0.55 eV
LUMO Energy -0.22 ± eV
Point Group Symmetry C1
Synonyms
  • (2s)-2-(hydroxymethyl)-4-[(r)-methylsulfinyl]-2-phenylbutanoic acid [(3r)-3-quinuclidinyl] ester
  • (2s)-2-methylol-4-[(r)-methylsulfinyl]-2-phenyl-butyric acid [(3r)-quinuclidin-3-yl] ester
  • (3r-(3r*(s*(r*))))-1-azabicyclo(2.2.2)oct-3-yl alpha-(hydroxymethyl)-alpha-(2-(methylsulfinyl)ethyl)benzenacetate
  • [(3r)-quinuclidin-3-yl] (2s)-2-(hydroxymethyl)-4-[(r)-methylsulfinyl]-2-phenyl-butanoate
  • [(8r)-1-azabicyclo[2.2.2]octan-8-yl] (2s)-2-(hydroxymethyl)-4-[(r)-methylsulfinyl]-2-phenyl-butanoate
  • [(8r)-1-azabicyclo[2.2.2]octan-8-yl] (2s)-2-(hydroxymethyl)-4-[(r)-methylsulfinyl]-2-phenylbutanoate
  • benzenacetic acid, alpha-(hydroxymethyl)-alpha-(2-(methylsulfinyl)ethyl)-, 1-azabicyclo(2.2.2)oct-3-yl ester, (3r-(3r*(s*(r*))))-
  • revatropate
  • uk-112,166
CAS Number(s)
  • 149926-91-0
InChIKey VGXACJMXDYPFDB-SXMMONRFSA-N
QR Code Generate QR Code
Links PubChem ChemSpider
DOI
Downloads Get JSON data Get MOL2 data Get SVG Image
Elements H S C O N