(3S,4As,6Ar,8R,13Bs)-3-Methoxy-5-Methyl-3,4,4A,5,6,6A-Hexahydro-8H-[1,3]Dioxolo[6,7]Isochromeno[3,4-C]Indol-8-Ol

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Properties Simple | Detailed

Formula C18H21NO5
IUPAC Name (3s,4as,6ar,8r,13bs)-3-methoxy-5-methyl-3,4,4a,5,6,6a-hexahydro-8h-[1,3]dioxolo[6,7]isochromeno[3,4-c]indol-8-ol
Molecular Mass 331.363 g·mol−1
Heat of Formation -583.1 ± 16.7 kJ·mol−1
Dipole Moment 2.29 ± 1.08 D
Volume 377.36 Å 3
Surface Area 319.84 Å 2
HOMO Energy -8.84 ± 0.55 eV
LUMO Energy -0.17 ± eV
Point Group Symmetry C1
Synonyms
  • 17322-85-9 (hydrochloride)
  • 3,4,4a,5,6,6a-hexahydro-3-methoxy-5-methyl-8h- (1,3)dioxolo(6,7)(2)benzopyrano(3,4-c)indol-8-ol (stereoisomer)
  • 8h-[1,3]dioxolo[6,7][2]benzopyrano[3,4-c]indol-8-ol, 3,4,4a,5,6,6a-hexahydro-3-methoxy-5-methyl-, (3s,4as,6ar,8r,13bs)-
  • pretazettine
  • tazettine, 6a-deoxy-8-hydroxy-, (6abeta,8beta)-
  • tazettine, 6a-deoxy-8-hydroxy-, hydrochloride, (6a.beta.,8.beta.)-
CAS Number(s)
  • 17322-84-8
  • 19625-18-4
InChIKey KLJOYDMUWKSYBP-YNBLHMCPSA-N
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