diethyl 3-hydroxy-4-oxopyran-2,6-dicarboxylate

C11H12O7 — CID 3010941

IUPACdiethyl 3-hydroxy-4-oxopyran-2,6-dicarboxylate
SMILESCCOC(=O)c1cc(=O)c(O)c(C(=O)OCC)o1
InChIInChI=1S/C11H12O7/c1-3-16-10(14)7-5-6(12)8(13)9(18-7)11(15)17-4-2/h5,13H,3-4H2,1-2H3
InChIKeyCWZGQDOSIVDCEJ-UHFFFAOYSA-N
MW256.21 g/mol
LogP0.70
Rot. Bonds4

About diethyl 3-hydroxy-4-oxopyran-2,6-dicarboxylate

diethyl 3-hydroxy-4-oxopyran-2,6-dicarboxylate (PubChem CID 3010941) has the molecular formula C11H12O7 and a molecular weight of 256.21 g/mol. Its IUPAC name is diethyl 3-hydroxy-4-oxopyran-2,6-dicarboxylate.

Molecular Properties

Compound Namediethyl 3-hydroxy-4-oxopyran-2,6-dicarboxylate
PubChem CID3010941
Molecular FormulaC11H12O7
Molecular Weight256.21 g/mol
Exact Mass256.06
IUPAC Namediethyl 3-hydroxy-4-oxopyran-2,6-dicarboxylate
SMILESCCOC(=O)c1cc(=O)c(O)c(C(=O)OCC)o1
InChIInChI=1S/C11H12O7/c1-3-16-10(14)7-5-6(12)8(13)9(18-7)11(15)17-4-2/h5,13H,3-4H2,1-2H3
InChIKeyCWZGQDOSIVDCEJ-UHFFFAOYSA-N
XLogP0.70
TPSA103.04 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.21
LogP ≤ 50.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

Comenic acid
CID 68139
Di-O-acetylkojic acid
CID 96492
Diethyl 4-oxopyran-2,6-dicarboxylate
CID 316274
dimethyl 4-oxo-4H-pyran-2,6-dicarboxylate
CID 830685
5-Methoxy-4-oxo-4H-pyran-2-carboxylic acid
CID 11992679
5-Methoxy-2-(methoxymethyl)-4-pyranone
CID 3252046
6-Ethoxycarbonyl-3-hydroxy-4-oxo-pyran-2-carboxylic acid
CID 3010940
4H-Pyran-2-carboxylic acid, 6-(ethoxymethyl)-3-hydroxy-4-oxo-
CID 3010946
[(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
5-Hydroxy-4-oxo-4H-pyran-2-carboxylic acid ethyl ester
CID 3010939

Frequently Asked Questions

What is the IUPAC name of diethyl 3-hydroxy-4-oxopyran-2,6-dicarboxylate?
The IUPAC name of diethyl 3-hydroxy-4-oxopyran-2,6-dicarboxylate (CID 3010941) is diethyl 3-hydroxy-4-oxopyran-2,6-dicarboxylate.
What is the SMILES notation for diethyl 3-hydroxy-4-oxopyran-2,6-dicarboxylate?
The canonical SMILES for diethyl 3-hydroxy-4-oxopyran-2,6-dicarboxylate is CCOC(=O)c1cc(=O)c(O)c(C(=O)OCC)o1.
What is the InChIKey of diethyl 3-hydroxy-4-oxopyran-2,6-dicarboxylate?
The InChIKey is CWZGQDOSIVDCEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12O7/c1-3-16-10(14)7-5-6(12)8(13)9(18-7)11(15)17-4-2/h5,13H,3-4H2,1-2H3.
What are the key properties of diethyl 3-hydroxy-4-oxopyran-2,6-dicarboxylate?
diethyl 3-hydroxy-4-oxopyran-2,6-dicarboxylate has a molecular weight of 256.21 g/mol, XLogP of 0.70, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 3-hydroxy-4-oxopyran-2,6-dicarboxylate is sourced from PubChem (CID 3010941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).