diisopropyl (2S,3R)-2-hydroxy-3-{(2E)-3-[4-(trifluoromethoxy)phenyl]-2-propenyl}butanedioate
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Basic information
- Standard SMILES
CC(C)OC(=O)[C@@H](O)[C@@H](C/C=C/c1ccc(OC(F)(F)F)cc1)C(=O)OC(C)C- InChIKey
UHVIAQMNHHWQFF-WBXGCANISA-N- Molecular formula
- C20H25F3O6
- Average molar mass
- 418.4 g/mol
- Monoisotopic mass
- 418.160323
Names & identifiers
- Preferred name
- diisopropyl (2S,3R)-2-hydroxy-3-{(2E)-3-[4-(trifluoromethoxy)phenyl]-2-propenyl}butanedioate
- IUPAC
- dipropan-2-yl (2S,3R)-2-hydroxy-3-[(E)-3-[4-(trifluoromethoxy)phenyl]prop-2-enyl]butanedioate
Names & synonyms
diisopropyl (2S,3R)-2-hydroxy-3-{(2E)-3-[4-(trifluoromethoxy)phenyl]-2-propenyl}butanedioateSCHEMBL2246196
Database identifiers
- PubChem CID
- 58488014
Properties
Computed structural propertiesFilling in
- XLogP
- 4.7
- Topological polar surface area
- 82.1 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 9
- Rotatable bonds
- 11
- Heavy atoms
- 29
- Formal charge
- 0
- Complexity
- 551
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Related reactions
4 records
Compound notes
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