(5S,6S,7S)-6-Hydroxy-13,14-Dimethoxy-6,7-Dimethyl-5,6,7,8-Tetrahydro[1,3]Benzodioxolo[5',6':3,4]Cycloocta[1,2-F][1,3]Benzodioxol-5-Yl Benzoate

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Properties Simple | Detailed

Formula C29H28O9
IUPAC Name (5s,6s,7s)-6-hydroxy-13,14-dimethoxy-6,7-dimethyl-5,6,7,8-tetrahydro[1,3]benzodioxolo[5',6':3,4]cycloocta[1,2-f][1,3]benzodioxol-5-yl benzoate
Molecular Mass 520.527 g·mol−1
Heat of Formation -1172.4 ± 16.7 kJ·mol−1
Dipole Moment 4.03 ± 1.08 D
Volume 582.17 Å 3
Surface Area 419.94 Å 2
HOMO Energy -8.44 ± 0.55 eV
LUMO Energy 2.62 ± eV
Point Group Symmetry C1
Synonyms
  • cycloocta(1,2-f:3,4-f')bis(1,3)benzodioxole-5,6-diol, 5,6,7,8-tetrahydro-13,14-dimethoxy-6,7-dimethyl-, 5-benzoate, stereoisomer
CAS Number(s)
  • 64917-82-4
InChIKey PGEJVRVFUGSAJF-SSEZWIOCSA-N
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