(5R,5Ar,8Ar,9R)-9-Hydroxy-5-(4-Hydroxy-3,5-Dimethoxyphenyl)-5,8,8A,9-Tetrahydrofuro[3',4':6,7]Naphtho[2,3-D][1,3]Dioxol-6(5Ah)-One

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Properties Simple | Detailed

Formula C21H20O8
IUPAC Name (5r,5ar,8ar,9r)-5-hydroxy-9-(4-hydroxy-3,5-dimethoxy-phenyl)-5a,6,8a,9-tetrahydro-5h-isobenzofuro[5,6-f][1,3]benzodioxol-8-one
Molecular Mass 400.379 g·mol−1
Heat of Formation -1080.3 ± 16.7 kJ·mol−1
Dipole Moment 3.61 ± 1.08 D
Volume 435.49 Å 3
Surface Area 355.88 Å 2
HOMO Energy -8.51 ± 0.55 eV
LUMO Energy -0.48 ± eV
Point Group Symmetry C1
Synonyms
  • (5r,5ar,8ar,9r)-5-hydroxy-9-(4-hydroxy-3,5-dimethoxy-phenyl)-5a,6,8a,9-tetrahydro-5h-isobenzofurano[5,6-f][1,3]benzodioxol-8-one
  • (5r,5ar,8ar,9r)-5-hydroxy-9-(4-hydroxy-3,5-dimethoxyphenyl)-5a,6,8a,9-tetrahydro-5h-isobenzofurano[5,6-f][1,3]benzodioxol-8-one
  • 4'-demethylpodophyllotoxin
  • 5,8,8a,9,-tetrahydro-9-hydroxy-5-(4-hydroxy-3,5-dimethoxyphenyl)furo[3',4':6,7]naphtho[2,3-d]-1,3-dioxol-6(5ah)-one
  • furo(3',4':6,7)naphtho(2,3-d)-1,3-dioxol-6(5ah)-one, 5,8,8a,9-tetrahydro-9-hydroxy-5-(4-hydroxy-3,5-dimethoxyphenyl)-, (5r-(5-alpha,5a-beta,8a-alpha,9-alpha))-
CAS Number(s)
  • 40505-27-9
InChIKey YVCVYCSAAZQOJI-BTINSWFASA-N
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