Isodonal

Base Information

• Chemical Name: Isodonal
• CAS No.: 16964-56-0
• Molecular Formula: C₂₂H₂₈O₇
• Molecular Weight: 404.46
• Metabolomics Workbench ID: 69105
• Wikidata: Q105197472
• Mol file: 16964-56-0.mol

Synonyms:Isodonal;16964-56-0;SCHEMBL7763454;HY-N8646;AKOS040761881;FS-7749;CS-0148808;(1S,2R,4/'abeta,6S,7/'S,9/'aS)-6-(Acetyloxy)-4/'a,5/',6/',7/',8/',9/'-hexahydro-5/'beta-hydroxy-3,3-dimethyl-8/'-ethylidene-1/',9/'-dioxospiro[cyclohexane-1,4/'(3/'H)-[1H-7,9a]methanocyclohepta[c]pyran]-2-carbaldehyde;[(1S,1'S,3'R,5S,6S,7S,9S)-3'-formyl-7-hydroxy-4',4'-dimethyl-10-methylidene-2,11-dioxospiro[3-oxatricyclo[7.2.1.01,6]dodecane-5,2'-cyclohexane]-1'-yl] acetate

Chemical Property of Isodonal

Chemical Property:

• Vapor Pressure: 1.88E-16mmHg at 25°C
• Boiling Point: 606.1°Cat760mmHg
• Flash Point: 210.5°C
• PSA: 106.97000
• Density: 1.29g/cm³
• LogP: 1.60880
• XLogP3: 1.5
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 7
• Rotatable Bond Count: 3
• Exact Mass: 404.18350323
• Heavy Atom Count: 29
• Complexity: 814

Purity/Quality:

99% ^*data from raw suppliers

Isodonal ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CC(=O)OC1CCC(C(C12COC(=O)C34C2C(CC(C3)C(=C)C4=O)O)C=O)(C)C
• Isomeric SMILES: CC(=O)O[C@H]1CCC([C@H]([C@@]12COC(=O)[C@]34[C@H]2[C@H](C[C@H](C3)C(=C)C4=O)O)C=O)(C)C

Refernces

STRUCTURAL REVISION OF RABDOSIN B FROM RABDOSIA JAPONICA

10.1016/0031-9422(90)85141-2

The study focuses on the structural revision of rabdosin B, a compound isolated from the plant Rabdosia japonica. Initially, rabdosin B was thought to belong to the B-.seco-ent-kaurene type of compounds, but further investigation revealed it actually belongs to the Spiro-seco-kaurene type. The revision was made by chemically correlating rabdosin B with rabdophyllin G. Mild acidic hydrolysis of rabdosin B yielded a compound identical to rabdophyllin G, which had its structure confirmed by X-ray crystallography. Both rabdosin B and rabdophyllin G were acetylated to form the same triacetate. The study also suggests that the structure of isodonal, another compound isolated from the same plant family, may be incorrect. The chemicals involved include rabdosin B, rabdophyllin G, and their derivatives such as the triacetate and rabdosinate, each playing roles in confirming the revised structure through various chemical reactions and analyses.