[(1R,2R,3S,7R,9R,10R,12S)-3-Hydroxy-2-(hydroxymethyl)-1,5-dimethyl-4-oxospiro[8-oxatricyclo[7.2.1.02,7]dodec-5-ene-12,2'-oxirane]-10-yl] 2,2,2-trideuterioacetate

Base Information

• Chemical Name: [(1R,2R,3S,7R,9R,10R,12S)-3-Hydroxy-2-(hydroxymethyl)-1,5-dimethyl-4-oxospiro[8-oxatricyclo[7.2.1.02,7]dodec-5-ene-12,2'-oxirane]-10-yl] 2,2,2-trideuterioacetate
• CAS No.: 876926-22-6
• Molecular Formula: C17H19 D3 O7
• Molecular Weight: 341.372
• DSSTox Substance ID: DTXSID40583584
• Wikidata: Q82475167
• Mol file: 876926-22-6.mol

Synonyms:876926-22-6;[(1R,2R,3S,7R,9R,10R,12S)-3-Hydroxy-2-(hydroxymethyl)-1,5-dimethyl-4-oxospiro[8-oxatricyclo[7.2.1.02,7]dodec-5-ene-12,2'-oxirane]-10-yl] 2,2,2-trideuterioacetate;DTXSID40583584;3-d3-Acetyldeoxynivalenol solution,100 mug/ml in acetonitrile,oekanal;(3beta,7alpha)-7,15-Dihydroxy-8-oxo-12,13-epoxytrichothec-9-en-3-yl (~2~H_3_)acetate

Chemical Property of [(1R,2R,3S,7R,9R,10R,12S)-3-Hydroxy-2-(hydroxymethyl)-1,5-dimethyl-4-oxospiro[8-oxatricyclo[7.2.1.02,7]dodec-5-ene-12,2'-oxirane]-10-yl] 2,2,2-trideuterioacetate

Chemical Property:

• Vapor Pressure: 6.23E-13mmHg at 25°C
• Refractive Index: 1.595
• Boiling Point: 518.8°C at 760 mmHg
• Flash Point: 189.3°C
• PSA: 105.59000
• Density: 1.43g/cm³
• LogP: -0.26690
• Storage Temp.: ?20°C
• XLogP3: -0.1
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 7
• Rotatable Bond Count: 3
• Exact Mass: 341.15538327
• Heavy Atom Count: 24
• Complexity: 657

Purity/Quality:

97% ^*data from raw suppliers

3-Acetyl-d3-deoxynivalenol solution 100μg/mL in acetonitrile, analytical standard ^*data from reagent suppliers

Safty Information:

• Pictogram(s): F,Xn
• Hazard Codes: F,Xn
• Statements: 11-20/21/22-36
• Safety Statements: 16-36/37

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CC1=CC2C(C(C1=O)O)(C3(CC(C(C34CO4)O2)OC(=O)C)C)CO
• Isomeric SMILES: [2H]C([2H])([2H])C(=O)O[C@@H]1C[C@]2([C@@]3([C@@H]1O[C@H]4[C@@]2([C@@H](C(=O)C(=C4)C)O)CO)CO3)C