3,15-Dihydroxy-12,13-epoxytrichothec-9-en-8-yl 3-methylbutanoate
Basic information
- CAS
101401-89-2- Standard SMILES
CC1=C[C@H]2O[C@@H]3[C@H](O)C[C@@](C)(C34CO4)[C@@]2(CO)C[C@@H]1OC(=O)CC(C)C- InChIKey
RCFUVEKOPPKTBN-XHNUPVCRSA-N- Molecular formula
- C20H30O6
- Average molar mass
- 366.4 g/mol
- Monoisotopic mass
- 366.20423867
Names & identifiers
- Preferred name
- 3,15-Dihydroxy-12,13-epoxytrichothec-9-en-8-yl 3-methylbutanoate
- IUPAC
- [(1R,2R,4S,7R,9R,10R)-10-hydroxy-2-(hydroxymethyl)-1,5-dimethylspiro[8-oxatricyclo[7.2.1.02,7]dodec-5-ene-12,2'-oxirane]-4-yl] 3-methylbutanoate
Names & synonyms
DTXSID309061423,15-Dihydroxy-12,13-epoxytrichothec-9-en-8-yl 3-methylbutanoate(12xi)-3alpha,15-Dihydroxy-12,13-epoxytrichothec-9-en-8alpha-yl 3-methylbutanoate
Database identifiers
- CAS
101401-89-2- PubChem CID
- 180975
- DTXSID
DTXSID30906142
Properties
Computed structural properties
- XLogP
- 0.8
- Topological polar surface area
- 88.5 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 6
- Rotatable bonds
- 5
- Heavy atoms
- 26
- Formal charge
- 0
- Complexity
- 644
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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