(1R,10S)-10-Hydroxy-1,6-Dimethyl-10-(2-Oxopropyl)-1,10-Dihydrophenanthro[1,2-B]Furan-11(2H)-One

Molecule SVG Image

Properties Simple | Detailed

Formula C21H20O4
IUPAC Name (1r,10s)-10-acetonyl-10-hydroxy-1,6-dimethyl-1,2-dihydronaphtho[1,2-g]benzofuran-11-one
Molecular Mass 336.381 g·mol−1
Heat of Formation -520.9 ± 16.7 kJ·mol−1
Dipole Moment 1.41 ± 1.08 D
Volume 392.81 Å 3
Surface Area 319.98 Å 2
HOMO Energy -8.76 ± 0.55 eV
LUMO Energy -1.15 ± eV
Point Group Symmetry C1
Synonyms
  • (1r,10s)-10-acetonyl-10-hydroxy-1,6-dimethyl-1,2-dihydronaphtho[1,2-g]benzofuran-11-one
  • (1r,10s)-10-hydroxy-1,6-dimethyl-10-(2-oxopropyl)-1,2-dihydronaphtho[1,2-g][1]benzoxol-11-one
  • danshenol a
  • phenanthro(1,2-b)furan-11(2h)-one, 1,10-dihydro-10-hydroxy-1,6-dimethyl-10-(2-oxopropyl)-, (1r,10s)-
  • phenanthro(1,2-b)furan-11(2h)-one, 1,10-dihydro-10-hydroxy-1,6-dimethyl-10-(2-oxopropyl)-, (1r-trans)-
CAS Number(s)
  • 189308-08-5
InChIKey WQYKPUPMMFGHQW-QKVFXAPYSA-N
QR Code Generate QR Code
Links PubChem ChemSpider
DOI
Downloads Get JSON data Get MOL2 data Get SVG Image
Elements H C O