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