6-ethoxycarbonyl-3-hydroxy-4-oxopyran-2-carboxylic acid

C9H8O7 — CID 3010940

IUPAC6-ethoxycarbonyl-3-hydroxy-4-oxopyran-2-carboxylic acid
SMILESCCOC(=O)c1cc(=O)c(O)c(C(=O)O)o1
InChIInChI=1S/C9H8O7/c1-2-15-9(14)5-3-4(10)6(11)7(16-5)8(12)13/h3,11H,2H2,1H3,(H,12,13)
InChIKeyMEUFIPDIZUSGJE-UHFFFAOYSA-N
MW228.16 g/mol
LogP0.22
Rot. Bonds3

About 6-ethoxycarbonyl-3-hydroxy-4-oxopyran-2-carboxylic acid

6-ethoxycarbonyl-3-hydroxy-4-oxopyran-2-carboxylic acid (PubChem CID 3010940) has the molecular formula C9H8O7 and a molecular weight of 228.16 g/mol. Its IUPAC name is 6-ethoxycarbonyl-3-hydroxy-4-oxopyran-2-carboxylic acid.

Molecular Properties

Compound Name6-ethoxycarbonyl-3-hydroxy-4-oxopyran-2-carboxylic acid
PubChem CID3010940
Molecular FormulaC9H8O7
Molecular Weight228.16 g/mol
Exact Mass228.03
IUPAC Name6-ethoxycarbonyl-3-hydroxy-4-oxopyran-2-carboxylic acid
SMILESCCOC(=O)c1cc(=O)c(O)c(C(=O)O)o1
InChIInChI=1S/C9H8O7/c1-2-15-9(14)5-3-4(10)6(11)7(16-5)8(12)13/h3,11H,2H2,1H3,(H,12,13)
InChIKeyMEUFIPDIZUSGJE-UHFFFAOYSA-N
XLogP0.22
TPSA114.04 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.16
LogP ≤ 50.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 6-ethoxycarbonyl-3-hydroxy-4-oxopyran-2-carboxylic acid?
The IUPAC name of 6-ethoxycarbonyl-3-hydroxy-4-oxopyran-2-carboxylic acid (CID 3010940) is 6-ethoxycarbonyl-3-hydroxy-4-oxopyran-2-carboxylic acid.
What is the SMILES notation for 6-ethoxycarbonyl-3-hydroxy-4-oxopyran-2-carboxylic acid?
The canonical SMILES for 6-ethoxycarbonyl-3-hydroxy-4-oxopyran-2-carboxylic acid is CCOC(=O)c1cc(=O)c(O)c(C(=O)O)o1.
What is the InChIKey of 6-ethoxycarbonyl-3-hydroxy-4-oxopyran-2-carboxylic acid?
The InChIKey is MEUFIPDIZUSGJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8O7/c1-2-15-9(14)5-3-4(10)6(11)7(16-5)8(12)13/h3,11H,2H2,1H3,(H,12,13).
What are the key properties of 6-ethoxycarbonyl-3-hydroxy-4-oxopyran-2-carboxylic acid?
6-ethoxycarbonyl-3-hydroxy-4-oxopyran-2-carboxylic acid has a molecular weight of 228.16 g/mol, XLogP of 0.22, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-ethoxycarbonyl-3-hydroxy-4-oxopyran-2-carboxylic acid is sourced from PubChem (CID 3010940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).