(7S,8R,9S)-9-(1,3-Benzodioxol-5-Yl)-7,8-Dimethyl-8,9-Dihydronaphtho[1,2-D][1,3]Dioxol-6(7H)-One

Molecule SVG Image

Properties Simple | Detailed

Formula C20H18O5
IUPAC Name (7s,8r,9s)-9-(1,3-benzodioxol-5-yl)-7,8-dimethyl-8,9-dihydro-7h-benzo[g][1,3]benzodioxol-6-one
Molecular Mass 338.354 g·mol−1
Heat of Formation -553.2 ± 16.7 kJ·mol−1
Dipole Moment 3.48 ± 1.08 D
Volume 383.78 Å 3
Surface Area 320.08 Å 2
HOMO Energy -8.81 ± 0.55 eV
LUMO Energy -0.58 ± eV
Point Group Symmetry C1
Synonyms
  • (7s,8r,9s)-9-(1,3-benzodioxol-5-yl)-7,8-dimethyl-8,9-dihydro-7h-benzo[g][1,3]benzodioxol-6-one
  • 1-oxo-otobain
  • naphtho(1,2-d)-1,3-dioxol-6(7h)-one, 9-(1,3-benzodioxol-5-yl)-8,9-dihydro-7,8-dimethyl-, (7r-(7alpha,8beta,9alpha))-
  • otobanone
CAS Number(s)
  • 34426-79-4
InChIKey ZTOORMQTJNUZOQ-DINDLPBHSA-N
QR Code Generate QR Code
DOI
Downloads Get JSON data Get MOL2 data Get SVG Image
Elements H C O