dimethyl 4-oxo-2-propan-2-yl-6-(trifluoromethyl)pyran-3,5-dicarboxylate

C13H13F3O6 — CID 14373431

IUPACdimethyl 4-oxo-2-propan-2-yl-6-(trifluoromethyl)pyran-3,5-dicarboxylate
SMILESCOC(=O)c1c(C(C)C)oc(C(F)(F)F)c(C(=O)OC)c1=O
InChIInChI=1S/C13H13F3O6/c1-5(2)9-6(11(18)20-3)8(17)7(12(19)21-4)10(22-9)13(14,15)16/h5H,1-4H3
InChIKeyBHJWOCJQXIYQMK-UHFFFAOYSA-N
MW322.24 g/mol
LogP2.36
Rot. Bonds3

About dimethyl 4-oxo-2-propan-2-yl-6-(trifluoromethyl)pyran-3,5-dicarboxylate

dimethyl 4-oxo-2-propan-2-yl-6-(trifluoromethyl)pyran-3,5-dicarboxylate (PubChem CID 14373431) has the molecular formula C13H13F3O6 and a molecular weight of 322.24 g/mol. Its IUPAC name is dimethyl 4-oxo-2-propan-2-yl-6-(trifluoromethyl)pyran-3,5-dicarboxylate.

Molecular Properties

Compound Namedimethyl 4-oxo-2-propan-2-yl-6-(trifluoromethyl)pyran-3,5-dicarboxylate
PubChem CID14373431
Molecular FormulaC13H13F3O6
Molecular Weight322.24 g/mol
Exact Mass322.07
IUPAC Namedimethyl 4-oxo-2-propan-2-yl-6-(trifluoromethyl)pyran-3,5-dicarboxylate
SMILESCOC(=O)c1c(C(C)C)oc(C(F)(F)F)c(C(=O)OC)c1=O
InChIInChI=1S/C13H13F3O6/c1-5(2)9-6(11(18)20-3)8(17)7(12(19)21-4)10(22-9)13(14,15)16/h5H,1-4H3
InChIKeyBHJWOCJQXIYQMK-UHFFFAOYSA-N
XLogP2.36
TPSA82.81 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.24
LogP ≤ 52.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

Dimethyl 2,6-dimethyl-4-oxopyran-3,5-dicarboxylate
CID 957562
Mls000737884
CID 222209
2,6-Trifluoromethyl-4-oxo-4h-pyran-3,5-dicarboxylic acid diethyl ester
CID 129707036
Diethyl 4-oxo-2,6-bis(trifluoromethyl)pyran-3,5-dicarboxylate
CID 14373428
Ethyl 6-methyl-4-oxo-2,3-dihydropyran-5-carboxylate
CID 12291204
2,6-Bis(bromomethyl)-3,5-di(methoxycarbonyl)-4h-pyran-4-one
CID 15420871
2,6-Diethyl-4-oxo-4h-pyran-3,5-dicarboxylic acid diethyl ester
CID 85911681
4-Oxo-2,6-dipropyl-4h-pyran-3,5-dicarboxylic acid diethyl ester
CID 85911684
2,6-Dibutyl-4-oxo-4h-pyran-3,5-dicarboxylic acid diethyl ester
CID 85911689
2,6-Diisopropyl-4-oxo-4h-pyran-3,5-dicarboxylic acid diethyl ester
CID 129706999
5-O-ethyl 2-O,3-O-dimethyl 6-(trifluoromethyl)-7-oxabicyclo[2.2.1]hepta-2,5-diene-2,3,5-tricarboxylate
CID 101674560
ethyl (4R)-6-methyl-2-oxo-4-(trifluoromethyl)-3,4-dihydropyran-5-carboxylate
CID 139146517

Frequently Asked Questions

What is the IUPAC name of dimethyl 4-oxo-2-propan-2-yl-6-(trifluoromethyl)pyran-3,5-dicarboxylate?
The IUPAC name of dimethyl 4-oxo-2-propan-2-yl-6-(trifluoromethyl)pyran-3,5-dicarboxylate (CID 14373431) is dimethyl 4-oxo-2-propan-2-yl-6-(trifluoromethyl)pyran-3,5-dicarboxylate.
What is the SMILES notation for dimethyl 4-oxo-2-propan-2-yl-6-(trifluoromethyl)pyran-3,5-dicarboxylate?
The canonical SMILES for dimethyl 4-oxo-2-propan-2-yl-6-(trifluoromethyl)pyran-3,5-dicarboxylate is COC(=O)c1c(C(C)C)oc(C(F)(F)F)c(C(=O)OC)c1=O.
What is the InChIKey of dimethyl 4-oxo-2-propan-2-yl-6-(trifluoromethyl)pyran-3,5-dicarboxylate?
The InChIKey is BHJWOCJQXIYQMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13F3O6/c1-5(2)9-6(11(18)20-3)8(17)7(12(19)21-4)10(22-9)13(14,15)16/h5H,1-4H3.
What are the key properties of dimethyl 4-oxo-2-propan-2-yl-6-(trifluoromethyl)pyran-3,5-dicarboxylate?
dimethyl 4-oxo-2-propan-2-yl-6-(trifluoromethyl)pyran-3,5-dicarboxylate has a molecular weight of 322.24 g/mol, XLogP of 2.36, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 4-oxo-2-propan-2-yl-6-(trifluoromethyl)pyran-3,5-dicarboxylate is sourced from PubChem (CID 14373431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).