7-Hydroxy-12,13-epoxytrichothec-9-en-3-yl acetate
Basic information
- CAS
99571-97-8- Standard SMILES
CC(=O)O[C@@H]1C[C@@]2(C)C3(CO3)[C@@H]1O[C@@H]1C=C(C)C[C@@H](O)[C@@]12C- InChIKey
DXJVHMPBOIJQMO-YXLAKCTBSA-N- Molecular formula
- C17H24O5
- Average molar mass
- 308.4 g/mol
- Monoisotopic mass
- 308.16237386
Names & identifiers
- Preferred name
- 7-Hydroxy-12,13-epoxytrichothec-9-en-3-yl acetate
- IUPAC
- [(1R,2S,3R,7R,9R,10R)-3-hydroxy-1,2,5-trimethylspiro[8-oxatricyclo[7.2.1.02,7]dodec-5-ene-12,2'-oxirane]-10-yl] acetate
Names & synonyms
DTXSID509126247-Hydroxy-12,13-epoxytrichothec-9-en-3-yl acetate(12xi)-7alpha-Hydroxy-12,13-epoxytrichothec-9-en-3alpha-yl acetate
Database identifiers
- CAS
99571-97-8- PubChem CID
- 188604
- DTXSID
DTXSID50912624
Properties
Computed structural properties
- XLogP
- 0.8
- Topological polar surface area
- 68.3 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 5
- Rotatable bonds
- 2
- Heavy atoms
- 22
- Formal charge
- 0
- Complexity
- 571
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Compound notes
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