methyl 4-hydroxy-5-oxo-2H-furan-2-carboxylate

C6H6O5 — CID 90470554

IUPACmethyl 4-hydroxy-5-oxo-2H-furan-2-carboxylate
SMILESCOC(=O)C1C=C(O)C(=O)O1
InChIInChI=1S/C6H6O5/c1-10-6(9)4-2-3(7)5(8)11-4/h2,4,7H,1H3
InChIKeyCELMYIHHEZNCEW-UHFFFAOYSA-N
MW158.11 g/mol
LogP-0.47
Rot. Bonds1

About methyl 4-hydroxy-5-oxo-2H-furan-2-carboxylate

methyl 4-hydroxy-5-oxo-2H-furan-2-carboxylate (PubChem CID 90470554) has the molecular formula C6H6O5 and a molecular weight of 158.11 g/mol. Its IUPAC name is methyl 4-hydroxy-5-oxo-2H-furan-2-carboxylate.

Molecular Properties

Compound Namemethyl 4-hydroxy-5-oxo-2H-furan-2-carboxylate
PubChem CID90470554
Molecular FormulaC6H6O5
Molecular Weight158.11 g/mol
Exact Mass158.02
IUPAC Namemethyl 4-hydroxy-5-oxo-2H-furan-2-carboxylate
SMILESCOC(=O)C1C=C(O)C(=O)O1
InChIInChI=1S/C6H6O5/c1-10-6(9)4-2-3(7)5(8)11-4/h2,4,7H,1H3
InChIKeyCELMYIHHEZNCEW-UHFFFAOYSA-N
XLogP-0.47
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500158.11
LogP ≤ 5-0.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

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methyl (4S)-2-oxo-4-propan-2-yl-1,3-oxazolidine-5-carboxylate
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methyl 3-methyl-6-oxocyclohexa-2,4-diene-1-carboxylate
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dimethyl 7-hydroxy-2,3-dihydro-1-benzofuran-2,3-dicarboxylate
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methyl (4S,5S)-2-oxo-5-phenyl-1,3-oxazolidine-4-carboxylate
CID 121224065
dimethyl 1,4-dihydro-2,3-benzodithiine-1,4-dicarboxylate
CID 134890371
methyl (3R)-2-oxooxolane-3-carboxylate
CID 86310576
dimethyl (1R,2S,3S,4R)-bicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate
CID 98044884
tetramethyl cyclohexa-2,5-diene-1,2,3,4-tetracarboxylate
CID 101243540
dimethyl (1S,4R)-bicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate
CID 11020143
methyl (3S,3aS,6aS)-2-oxo-3,3a,4,6a-tetrahydrocyclopenta[b]furan-3-carboxylate
CID 102120158

Frequently Asked Questions

What is the IUPAC name of methyl 4-hydroxy-5-oxo-2H-furan-2-carboxylate?
The IUPAC name of methyl 4-hydroxy-5-oxo-2H-furan-2-carboxylate (CID 90470554) is methyl 4-hydroxy-5-oxo-2H-furan-2-carboxylate.
What is the SMILES notation for methyl 4-hydroxy-5-oxo-2H-furan-2-carboxylate?
The canonical SMILES for methyl 4-hydroxy-5-oxo-2H-furan-2-carboxylate is COC(=O)C1C=C(O)C(=O)O1.
What is the InChIKey of methyl 4-hydroxy-5-oxo-2H-furan-2-carboxylate?
The InChIKey is CELMYIHHEZNCEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H6O5/c1-10-6(9)4-2-3(7)5(8)11-4/h2,4,7H,1H3.
What are the key properties of methyl 4-hydroxy-5-oxo-2H-furan-2-carboxylate?
methyl 4-hydroxy-5-oxo-2H-furan-2-carboxylate has a molecular weight of 158.11 g/mol, XLogP of -0.47, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-hydroxy-5-oxo-2H-furan-2-carboxylate is sourced from PubChem (CID 90470554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).