dimethyl 4-oxopyran-2,6-dicarboxylate

C9H8O6 — CID 830685

IUPACdimethyl 4-oxopyran-2,6-dicarboxylate
SMILESCOC(=O)c1cc(=O)cc(C(=O)OC)o1
InChIInChI=1S/C9H8O6/c1-13-8(11)6-3-5(10)4-7(15-6)9(12)14-2/h3-4H,1-2H3
InChIKeyBHSUHVSNJNGPPV-UHFFFAOYSA-N
MW212.16 g/mol
LogP0.21
Rot. Bonds2

About dimethyl 4-oxopyran-2,6-dicarboxylate

dimethyl 4-oxopyran-2,6-dicarboxylate (PubChem CID 830685) has the molecular formula C9H8O6 and a molecular weight of 212.16 g/mol. Its IUPAC name is dimethyl 4-oxopyran-2,6-dicarboxylate.

Molecular Properties

Compound Namedimethyl 4-oxopyran-2,6-dicarboxylate
PubChem CID830685
Molecular FormulaC9H8O6
Molecular Weight212.16 g/mol
Exact Mass212.03
IUPAC Namedimethyl 4-oxopyran-2,6-dicarboxylate
SMILESCOC(=O)c1cc(=O)cc(C(=O)OC)o1
InChIInChI=1S/C9H8O6/c1-13-8(11)6-3-5(10)4-7(15-6)9(12)14-2/h3-4H,1-2H3
InChIKeyBHSUHVSNJNGPPV-UHFFFAOYSA-N
XLogP0.21
TPSA82.81 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.16
LogP ≤ 50.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

Di-O-acetylkojic acid
CID 96492
Diethyl 4-oxopyran-2,6-dicarboxylate
CID 316274
5-Methoxy-2-(methoxymethyl)-4-pyranone
CID 3252046
6-Ethoxycarbonyl-3-hydroxy-4-oxo-pyran-2-carboxylic acid
CID 3010940
3-Hydroxy-4-oxo-4H-pyran-2,6-dicarboxylic acid diethyl ester
CID 3010941
[(2S)-5-oxo-2H-pyran-2-yl]methyl acetate
CID 145173441
[(2S)-4-fluoro-5-oxo-2H-pyran-2-yl]methyl acetate
CID 145173449
(5-hydroxy-4-oxo-4H-pyran-2-yl)methyl acetate
CID 12216388
Chelidonate
CID 4678324
methyl 4-methyl-2-oxo-2H-pyran-6-carboxylate
CID 2739565
5-Hydroxy-4-oxo-4H-pyran-2-carboxylic acid ethyl ester
CID 3010939
2,2-Dimethyl-propionic acid 6-(2,2-dimethyl-propionyloxymethyl)-4-oxo-4H-pyran-3-yl ester
CID 11983863

Frequently Asked Questions

What is the IUPAC name of dimethyl 4-oxopyran-2,6-dicarboxylate?
The IUPAC name of dimethyl 4-oxopyran-2,6-dicarboxylate (CID 830685) is dimethyl 4-oxopyran-2,6-dicarboxylate.
What is the SMILES notation for dimethyl 4-oxopyran-2,6-dicarboxylate?
The canonical SMILES for dimethyl 4-oxopyran-2,6-dicarboxylate is COC(=O)c1cc(=O)cc(C(=O)OC)o1.
What is the InChIKey of dimethyl 4-oxopyran-2,6-dicarboxylate?
The InChIKey is BHSUHVSNJNGPPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8O6/c1-13-8(11)6-3-5(10)4-7(15-6)9(12)14-2/h3-4H,1-2H3.
What are the key properties of dimethyl 4-oxopyran-2,6-dicarboxylate?
dimethyl 4-oxopyran-2,6-dicarboxylate has a molecular weight of 212.16 g/mol, XLogP of 0.21, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 4-oxopyran-2,6-dicarboxylate is sourced from PubChem (CID 830685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).