Picrotoxin

CAS Registry Number®

124-87-8
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CAS Name

Picrotoxin

Molecular Formula

C15H18O7.C15H16O6

Cite this Page

Picrotoxin.   CAS Common Chemistry.   CAS, a division of the American Chemical Society, n.d.   http://commonchemistry.cas.org/detail?cas_rn=124-87-8 (retrieved 2022-12-06) (CAS RN: 124-87-8).  Licensed under the Attribution-Noncommercial 4.0 International License (CC BY-NC 4.0).

Compound Properties

  • Melting Point (1)

    203 °C

Source(s)

  • (1) Hazardous Substances Data Bank data were obtained from the National Library of Medicine (US)

Other Names and Identifiers

InChI

InChI=1S/C15H18O7.C15H16O6/c1-12(2,18)6-7-10(16)20-8(6)9-13(3)14(7,19)4-5-15(13,22-5)11(17)21-9;1-5(2)7-8-11(16)19-9(7)10-13(3)14(8,18)4-6-15(13,21-6)12(17)20-10/h5-9,18-19H,4H2,1-3H3;6-10,18H,1,4H2,2-3H3/t5-,6+,7-,8-,9-,13-,14-,15+;6-,7+,8-,9-,10-,13-,14-,15+/m11/s1

InChIKey

InChIKey=VJKUPQSHOVKBCO-AHMKVGDJSA-N

SMILES

C[C@]12[C@@]34[C@](O3)(C[C@@]1(O)[C@@H]5[C@H](C(C)=C)[C@H]([C@]2(OC4=O)[H])OC5=O)[H].C[C@]12[C@@]34[C@](O3)(C[C@@]1(O)[C@@H]5[C@H]([C@@](C)(C)O)[C@H]([C@]2(OC4=O)[H])OC5=O)[H]

Canonical SMILES

O=C1OC2C3OC(=O)C45OC5CC(O)(C1C2C(=C)C)C34C.O=C1OC2C3OC(=O)C45OC5CC(O)(C1C2C(O)(C)C)C34C

Other Names for this Substance

  • 3,6-Methano-8H-1,5,7-trioxacyclopenta[ij]cycloprop[a]azulene-4,8(3H)-dione, hexahydro-2a-hydroxy-9-(1-hydroxy-1-methylethyl)-8b-methyl-, (1aR,2aR,3S,6R,6aS,8aS,8bR,9S)-, compd. with (1aR,2aR,3S,6R,6aS,8aS,8bR,9R)-hexahydro-2a-hydroxy-8b-methyl-9-(1-methylethenyl)-3,6-methano-8H-1,5,7-trioxacyclopenta[ij]cycloprop[a]azulene-4,8(3H)-dione (1:1)
  • 3,6-Methano-8H-1,5,7-trioxacyclopenta[ij]cycloprop[a]azulene-4,8(3H)-dione, hexahydro-2a-hydroxy-9-(1-hydroxy-1-methylethyl)-8b-methyl-, [1aR-(1aα,2aβ,3β,6β,6aβ,8aS*,8bβ,9S*)]-, compd. with [1aR-(1aα,2aβ,3β,6β,6aβ,8aS*,8bβ,9R*)]-hexahydro-2a-hydroxy-8b-methyl-9-(1-methylethenyl)-3,6-methano-8H-1,5,7-trioxacyclopenta[ij]cycloprop[a]azulene-4,8(3H)-dione (1:1)
  • 3,6-Methano-8H-1,5,7-trioxacyclopenta[ij]cycloprop[a]azulene-4,8(3H)-dione, hexahydro-2a-hydroxy-8b-methyl-9-(1-methylethenyl)-, [1aR-(1aα,2aβ,3β,6β,6aβ,8aS*,8bβ,9R*)]-, compd. with [1aR-(1aα,2aβ,3β,6β,6aβ,8aS*,8bβ,9S*)]-hexahydro-2a-hydroxy-9-(1-hydroxy-1-methylethyl)-8b-methyl-3,6-methano-8H-1,5,7-trioxacyclopenta[ij]cycloprop[a]azulene-4,8(3H)-dione (1:1)
  • 3,6-Methano-8H-1,5,7-trioxacyclopenta[ij]cycloprop[a]azulene-4,8(3H)-dione, hexahydro-2a-hydroxy-8b-methyl-9-(1-methylethenyl)-, (1aR,2aR,3S,6R,6aS,8aS,8bR,9R)-, compd. with (1aR,2aR,3S,6R,6aS,8aS,8bR,9S)-hexahydro-2a-hydroxy-9-(1-hydroxy-1-methylethyl)-8b-methyl-3,6-methano-8H-1,5,7-trioxacyclopenta[ij]cycloprop[a]azulene-4,8(3H)-dione (1:1)
  • Cocculin

Deleted or Replaced CAS Registry Numbers

11031-20-2