diethyl 4-oxo-2,6-bis(trifluoromethyl)pyran-3,5-dicarboxylate

C13H10F6O6 — CID 14373428

IUPACdiethyl 4-oxo-2,6-bis(trifluoromethyl)pyran-3,5-dicarboxylate
SMILESCCOC(=O)c1c(C(F)(F)F)oc(C(F)(F)F)c(C(=O)OCC)c1=O
InChIInChI=1S/C13H10F6O6/c1-3-23-10(21)5-7(20)6(11(22)24-4-2)9(13(17,18)19)25-8(5)12(14,15)16/h3-4H2,1-2H3
InChIKeyGSIPOCBQVNDGFM-UHFFFAOYSA-N
MW376.21 g/mol
LogP3.03
Rot. Bonds4

About diethyl 4-oxo-2,6-bis(trifluoromethyl)pyran-3,5-dicarboxylate

diethyl 4-oxo-2,6-bis(trifluoromethyl)pyran-3,5-dicarboxylate (PubChem CID 14373428) has the molecular formula C13H10F6O6 and a molecular weight of 376.21 g/mol. Its IUPAC name is diethyl 4-oxo-2,6-bis(trifluoromethyl)pyran-3,5-dicarboxylate.

Molecular Properties

Compound Namediethyl 4-oxo-2,6-bis(trifluoromethyl)pyran-3,5-dicarboxylate
PubChem CID14373428
Molecular FormulaC13H10F6O6
Molecular Weight376.21 g/mol
Exact Mass376.04
IUPAC Namediethyl 4-oxo-2,6-bis(trifluoromethyl)pyran-3,5-dicarboxylate
SMILESCCOC(=O)c1c(C(F)(F)F)oc(C(F)(F)F)c(C(=O)OCC)c1=O
InChIInChI=1S/C13H10F6O6/c1-3-23-10(21)5-7(20)6(11(22)24-4-2)9(13(17,18)19)25-8(5)12(14,15)16/h3-4H2,1-2H3
InChIKeyGSIPOCBQVNDGFM-UHFFFAOYSA-N
XLogP3.03
TPSA82.81 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.21
LogP ≤ 53.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of diethyl 4-oxo-2,6-bis(trifluoromethyl)pyran-3,5-dicarboxylate?
The IUPAC name of diethyl 4-oxo-2,6-bis(trifluoromethyl)pyran-3,5-dicarboxylate (CID 14373428) is diethyl 4-oxo-2,6-bis(trifluoromethyl)pyran-3,5-dicarboxylate.
What is the SMILES notation for diethyl 4-oxo-2,6-bis(trifluoromethyl)pyran-3,5-dicarboxylate?
The canonical SMILES for diethyl 4-oxo-2,6-bis(trifluoromethyl)pyran-3,5-dicarboxylate is CCOC(=O)c1c(C(F)(F)F)oc(C(F)(F)F)c(C(=O)OCC)c1=O.
What is the InChIKey of diethyl 4-oxo-2,6-bis(trifluoromethyl)pyran-3,5-dicarboxylate?
The InChIKey is GSIPOCBQVNDGFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10F6O6/c1-3-23-10(21)5-7(20)6(11(22)24-4-2)9(13(17,18)19)25-8(5)12(14,15)16/h3-4H2,1-2H3.
What are the key properties of diethyl 4-oxo-2,6-bis(trifluoromethyl)pyran-3,5-dicarboxylate?
diethyl 4-oxo-2,6-bis(trifluoromethyl)pyran-3,5-dicarboxylate has a molecular weight of 376.21 g/mol, XLogP of 3.03, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 4-oxo-2,6-bis(trifluoromethyl)pyran-3,5-dicarboxylate is sourced from PubChem (CID 14373428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).