alpha-Picrotoxinone

HCID 201410

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Basic information

CAS: 5947-63-7
Standard SMILES: CC(=O)C1[C@H]2C(=O)O[C@@H]1[C@H]1OC(=O)C34OC3C[C@]2(O)[C@@]14C
InChIKey: ZRGJWHULBHRBFW-ZWOMCJPNSA-N
Molecular formula: C14H14O7
Average molar mass: 294.26 g/mol
Monoisotopic mass: 294.07395278

Names & identifiers

Preferred name: alpha-Picrotoxinone
IUPAC: (1R,8S,9S,12R,13R)-14-acetyl-1-hydroxy-13-methyl-4,7,10-trioxapentacyclo[6.4.1.19,12.03,5.05,13]tetradecane-6,11-dione

Names & synonyms

alpha-PicrotoxinoneBRN 00454205947-63-74-19-00-05246 (Beilstein Handbook Reference)RefChem:318499DTXSID20974875(2aR,3R,6S,6aS,8bR)-9-Acetyl-2a-hydroxy-8b-methylhexahydro-8H-3,6-methano-1,5,7-trioxacyclopenta[ij]cyclopropa[a]azulene-4,8(3H)-dione9-Acetyl-2a-hydroxy-8b-methylhexahydro-8H-3,6-methano-1,5,7-trioxacyclopenta[ij]cyclopropa[a]azulene-4,8(3H)-dione

Database identifiers

CAS: 5947-63-7
PubChem CID: 201410
DTXSID: DTXSID20974875

Properties

Computed structural properties

XLogP: -1.3
Topological polar surface area: 102 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 7
Rotatable bonds: 1
Heavy atoms: 21
Formal charge: 0
Complexity: 643

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