ethyl (4R)-6-methyl-2-oxo-4-(trifluoromethyl)-3,4-dihydropyran-5-carboxylate

C10H11F3O4 — CID 139146517

IUPACethyl (4R)-6-methyl-2-oxo-4-(trifluoromethyl)-3,4-dihydropyran-5-carboxylate
SMILESCCOC(=O)C1=C(C)OC(=O)C[C@H]1C(F)(F)F
InChIInChI=1S/C10H11F3O4/c1-3-16-9(15)8-5(2)17-7(14)4-6(8)10(11,12)13/h6H,3-4H2,1-2H3/t6-/m1/s1
InChIKeyNLIADVPVSKAYSN-ZCFIWIBFSA-N
MW252.19 g/mol
LogP1.95
Rot. Bonds2

About ethyl (4R)-6-methyl-2-oxo-4-(trifluoromethyl)-3,4-dihydropyran-5-carboxylate

ethyl (4R)-6-methyl-2-oxo-4-(trifluoromethyl)-3,4-dihydropyran-5-carboxylate (PubChem CID 139146517) has the molecular formula C10H11F3O4 and a molecular weight of 252.19 g/mol. Its IUPAC name is ethyl (4R)-6-methyl-2-oxo-4-(trifluoromethyl)-3,4-dihydropyran-5-carboxylate.

Molecular Properties

Compound Nameethyl (4R)-6-methyl-2-oxo-4-(trifluoromethyl)-3,4-dihydropyran-5-carboxylate
PubChem CID139146517
Molecular FormulaC10H11F3O4
Molecular Weight252.19 g/mol
Exact Mass252.06
IUPAC Nameethyl (4R)-6-methyl-2-oxo-4-(trifluoromethyl)-3,4-dihydropyran-5-carboxylate
SMILESCCOC(=O)C1=C(C)OC(=O)C[C@H]1C(F)(F)F
InChIInChI=1S/C10H11F3O4/c1-3-16-9(15)8-5(2)17-7(14)4-6(8)10(11,12)13/h6H,3-4H2,1-2H3/t6-/m1/s1
InChIKeyNLIADVPVSKAYSN-ZCFIWIBFSA-N
XLogP1.95
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.19
LogP ≤ 51.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

Ethyl 3,4-dihydro-6-methyl-2H-pyran-5-carboxylate
CID 82467
2,6-Trifluoromethyl-4-oxo-4h-pyran-3,5-dicarboxylic acid diethyl ester
CID 129707036
ethyl (4R)-6-methyl-2-oxo-4-(trifluoromethyl)-3,4-dihydropyran-5-carboxylate
CID 139146516
5-ethoxycarbonyl-3,4-dihydro-6-methyl-2H-pyran-2-one
CID 11106016
Methyl 3,4-dihydro-6-methyl-2H-pyran-5-carboxylate
CID 14089449
Diethyl 4-oxo-2,6-bis(trifluoromethyl)pyran-3,5-dicarboxylate
CID 14373428
dimethyl 4-oxo-2-(trifluoromethyl)-6-(isopropyl)-4-H-pyran-3,5-dicarboxylate
CID 14373431
ethyl 2-hydroxy-4-methyl-6-(trifluoromethyl)-3,4-dihydro-2H-pyran-5-carboxylate
CID 163269519
Ethyl 4,6-dimethyl-2-oxo-3,4-dihydro-2h-pyran-5-carboxylate
CID 223384
diethyl 2,4,6-trimethyl-4H-pyran-3,5-dicarboxylate
CID 19086098
ethyl 6-fluoro-2-methyl-4,5-bis(trifluoromethyl)-4H-pyran-3-carboxylate
CID 162536513
ethyl 5-(ethylperoxymethyl)-2,4,6-trimethyl-4H-pyran-3-carboxylate
CID 20648278

Frequently Asked Questions

What is the IUPAC name of ethyl (4R)-6-methyl-2-oxo-4-(trifluoromethyl)-3,4-dihydropyran-5-carboxylate?
The IUPAC name of ethyl (4R)-6-methyl-2-oxo-4-(trifluoromethyl)-3,4-dihydropyran-5-carboxylate (CID 139146517) is ethyl (4R)-6-methyl-2-oxo-4-(trifluoromethyl)-3,4-dihydropyran-5-carboxylate.
What is the SMILES notation for ethyl (4R)-6-methyl-2-oxo-4-(trifluoromethyl)-3,4-dihydropyran-5-carboxylate?
The canonical SMILES for ethyl (4R)-6-methyl-2-oxo-4-(trifluoromethyl)-3,4-dihydropyran-5-carboxylate is CCOC(=O)C1=C(C)OC(=O)C[C@H]1C(F)(F)F.
What is the InChIKey of ethyl (4R)-6-methyl-2-oxo-4-(trifluoromethyl)-3,4-dihydropyran-5-carboxylate?
The InChIKey is NLIADVPVSKAYSN-ZCFIWIBFSA-N. The full InChI is InChI=1S/C10H11F3O4/c1-3-16-9(15)8-5(2)17-7(14)4-6(8)10(11,12)13/h6H,3-4H2,1-2H3/t6-/m1/s1.
What are the key properties of ethyl (4R)-6-methyl-2-oxo-4-(trifluoromethyl)-3,4-dihydropyran-5-carboxylate?
ethyl (4R)-6-methyl-2-oxo-4-(trifluoromethyl)-3,4-dihydropyran-5-carboxylate has a molecular weight of 252.19 g/mol, XLogP of 1.95, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (4R)-6-methyl-2-oxo-4-(trifluoromethyl)-3,4-dihydropyran-5-carboxylate is sourced from PubChem (CID 139146517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).