(2S,3'S,4R,9A'S)-4-Methyl-3'-[(2S,4S)-4-Methyl-5-Oxotetrahydro-2-Furanyl]Decahydro-5H-Spiro[Furan-2,9'-Pyrrolo[1,2-A]Azepin]-5-One

Molecule SVG Image

Properties Simple | Detailed

Formula C18H27NO4
IUPAC Name (3s,3'r,4s,9s,9as)-3'-methyl-3-[(2s,4s)-4-methyl-5-oxo-tetrahydrofuran-2-yl]spiro[1,2,3,5,6,7,8,9a-octahydropyrrolo[1,2-a]azepine-9,5'-tetrahydrofuran]-2'-one
Molecular Mass 321.411 g·mol−1
Heat of Formation -810.3 ± 16.7 kJ·mol−1
Dipole Moment 8.67 ± 1.08 D
Volume 392.81 Å 3
Surface Area 316.66 Å 2
HOMO Energy -8.60 ± 0.55 eV
LUMO Energy 1.13 ± eV
Point Group Symmetry C1
Synonyms
  • (3s,3'r,9s,9as)-3'-methyl-3-[(2s,4s)-4-methyl-5-oxo-2-tetrahydrofuranyl]-2'-spiro[1,2,3,5,6,7,8,9a-octahydropyrrolo[1,2-a]azepine-9,5'-tetrahydrofuran]one
  • (3s,3'r,9s,9as)-3'-methyl-3-[(2s,4s)-4-methyl-5-oxo-oxolan-2-yl]spiro[1,2,3,5,6,7,8,9a-octahydropyrrolo[1,2-a]azepine-9,5'-oxolane]-2'-one
  • (3s,3'r,9s,9as)-3'-methyl-3-[(2s,4s)-4-methyl-5-oxo-tetrahydrofuran-2-yl]spiro[1,2,3,5,6,7,8,9a-octahydropyrrolo[1,2-a]azepine-9,5'-tetrahydrofuran]-2'-one
  • (3s,3'r,9s,9as)-3'-methyl-3-[(2s,4s)-4-methyl-5-oxooxolan-2-yl]spiro[1,2,3,5,6,7,8,9a-octahydropyrrolo[1,2-a]azepine-9,5'-oxolane]-2'-one
  • (3s,3'r,9s,9as)-3-[(2s,4s)-5-keto-4-methyl-tetrahydrofuran-2-yl]-3'-methyl-spiro[1,2,3,5,6,7,8,9a-octahydropyrrolo[1,2-a]azepine-9,5'-tetrahydrofuran]-2'-one
  • croomine
  • spiro(furan-2(5h),9'-(9h)pyrrolo(1,2-a)azepin)-5-one, decahydro-4-methyl-3'-(tetrahydro-4-methyl-5-oxo-2-furanyl)-, (3's-(3'alpha(2r*,4r*),9'alpha(s*),9'aalpha))-
CAS Number(s)
  • 71239-66-2
InChIKey FOGTVYCUHQOMDW-QANXDEHQSA-N
QR Code Generate QR Code
Links PubChem ChemSpider
DOI
Downloads Get JSON data Get MOL2 data Get SVG Image
Elements H C O N