(1R,10S)-10-Hydroxy-1,6,6-Trimethyl-10-(2-Oxopropyl)-1,6,7,8,9,10-Hexahydrophenanthro[1,2-B]Furan-11(2H)-One

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Properties Simple | Detailed

Formula C22H26O4
IUPAC Name (1r,10s)-10-acetonyl-10-hydroxy-1,6,6-trimethyl-2,7,8,9-tetrahydro-1h-naphtho[1,2-g]benzofuran-11-one
Molecular Mass 354.439 g·mol−1
Heat of Formation -675.6 ± 16.7 kJ·mol−1
Dipole Moment 0.85 ± 1.08 D
Volume 428.88 Å 3
Surface Area 335.74 Å 2
HOMO Energy -8.97 ± 0.55 eV
LUMO Energy -0.88 ± eV
Point Group Symmetry C1
Synonyms
  • (1r,10s)-10-acetonyl-10-hydroxy-1,6,6-trimethyl-2,7,8,9-tetrahydro-1h-naphtho[8,7-g]benzofuran-11-one
  • (1r,10s)-10-hydroxy-1,6,6-trimethyl-10-(2-oxopropyl)-2,7,8,9-tetrahydro-1h-naphtho[8,7-g][1]benzoxol-11-one
  • danshenol b
  • phenanthro(1,2-b)furan-11(2h)-one, 1,6,7,8,9,10-hexahydro-10-hydroxy-1,6,6-trimethyl-10-(2-oxopropyl)-, (1r,10s)-
  • phenanthro(1,2-b)furan-11(2h)-one, 1,6,7,8,9,10-hexahydro-10-hydroxy-1,6,6-trimethyl-10-(2-oxopropyl)-, (1r-trans)-
CAS Number(s)
  • 189308-09-6
InChIKey KZLPKGGMSDHTRS-YTEVENLXSA-N
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