Basic information
- CAS
81331-34-2- Standard SMILES
CC(=O)O[C@@H]1[C@@H](O)[C@H]2O[C@@H]3C=C(C)CCC3(C=O)[C@]1(C)[C@]21CO1- InChIKey
DJQLPWGJZFWEOK-MGVGWWIRSA-N- Molecular formula
- C17H22O6
- Average molar mass
- 322.4 g/mol
- Monoisotopic mass
- 322.14163842
Names & identifiers
- Preferred name
- [(1S,7R,9R,10R,11S,12S)-2-formyl-10-hydroxy-1,5-dimethylspiro[8-oxatricyclo[7.2.1.02,7]dodec-5-ene-12,2'-oxirane]-11-yl] acetate
- IUPAC
- [(1S,7R,9R,10R,11S,12S)-2-formyl-10-hydroxy-1,5-dimethylspiro[8-oxatricyclo[7.2.1.02,7]dodec-5-ene-12,2'-oxirane]-11-yl] acetate
Names & synonyms
NSC32002381331-34-2DTXSID70317738NSC-320023(6xi)-3beta-Hydroxy-15-oxo-12,13-epoxytrichothec-9-en-4alpha-yl acetate
Database identifiers
- CAS
81331-34-2- PubChem CID
- 330754
- DTXSID
DTXSID70317738
Properties
Computed structural properties
- XLogP
- -0.5
- Topological polar surface area
- 85.4 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 6
- Rotatable bonds
- 3
- Heavy atoms
- 23
- Formal charge
- 0
- Complexity
- 614
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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