5-acetyl-4-hydroxy-2-methyl-6-oxopyran-3-carboxylic acid

C9H8O6 — CID 54726227

IUPAC5-acetyl-4-hydroxy-2-methyl-6-oxopyran-3-carboxylic acid
SMILESCC(=O)c1c(O)c(C(=O)O)c(C)oc1=O
InChIInChI=1S/C9H8O6/c1-3(10)5-7(11)6(8(12)13)4(2)15-9(5)14/h11H,1-2H3,(H,12,13)
InChIKeySQBFDULFVYIPEU-UHFFFAOYSA-N
MW212.16 g/mol
LogP0.55
Rot. Bonds2

About 5-acetyl-4-hydroxy-2-methyl-6-oxopyran-3-carboxylic acid

5-acetyl-4-hydroxy-2-methyl-6-oxopyran-3-carboxylic acid (PubChem CID 54726227) has the molecular formula C9H8O6 and a molecular weight of 212.16 g/mol. Its IUPAC name is 5-acetyl-4-hydroxy-2-methyl-6-oxopyran-3-carboxylic acid.

Molecular Properties

Compound Name5-acetyl-4-hydroxy-2-methyl-6-oxopyran-3-carboxylic acid
PubChem CID54726227
Molecular FormulaC9H8O6
Molecular Weight212.16 g/mol
Exact Mass212.03
IUPAC Name5-acetyl-4-hydroxy-2-methyl-6-oxopyran-3-carboxylic acid
SMILESCC(=O)c1c(O)c(C(=O)O)c(C)oc1=O
InChIInChI=1S/C9H8O6/c1-3(10)5-7(11)6(8(12)13)4(2)15-9(5)14/h11H,1-2H3,(H,12,13)
InChIKeySQBFDULFVYIPEU-UHFFFAOYSA-N
XLogP0.55
TPSA104.81 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.16
LogP ≤ 50.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 5-acetyl-4-hydroxy-2-methyl-6-oxopyran-3-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 5-acetyl-4-hydroxy-2-methyl-6-oxopyran-3-carboxylic acid?
The IUPAC name of 5-acetyl-4-hydroxy-2-methyl-6-oxopyran-3-carboxylic acid (CID 54726227) is 5-acetyl-4-hydroxy-2-methyl-6-oxopyran-3-carboxylic acid.
What is the SMILES notation for 5-acetyl-4-hydroxy-2-methyl-6-oxopyran-3-carboxylic acid?
The canonical SMILES for 5-acetyl-4-hydroxy-2-methyl-6-oxopyran-3-carboxylic acid is CC(=O)c1c(O)c(C(=O)O)c(C)oc1=O.
What is the InChIKey of 5-acetyl-4-hydroxy-2-methyl-6-oxopyran-3-carboxylic acid?
The InChIKey is SQBFDULFVYIPEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8O6/c1-3(10)5-7(11)6(8(12)13)4(2)15-9(5)14/h11H,1-2H3,(H,12,13).
What are the key properties of 5-acetyl-4-hydroxy-2-methyl-6-oxopyran-3-carboxylic acid?
5-acetyl-4-hydroxy-2-methyl-6-oxopyran-3-carboxylic acid has a molecular weight of 212.16 g/mol, XLogP of 0.55, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-acetyl-4-hydroxy-2-methyl-6-oxopyran-3-carboxylic acid is sourced from PubChem (CID 54726227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).