2-[2-(6-ethyl-2-methyl-4-oxopyran-3-yl)oxy-2-oxoethyl]-2-hydroxybutanedioic acid

C14H16O9 — CID 57193648

IUPAC2-[2-(6-ethyl-2-methyl-4-oxopyran-3-yl)oxy-2-oxoethyl]-2-hydroxybutanedioic acid
SMILESCCc1cc(=O)c(OC(=O)CC(O)(CC(=O)O)C(=O)O)c(C)o1
InChIInChI=1S/C14H16O9/c1-3-8-4-9(15)12(7(2)22-8)23-11(18)6-14(21,13(19)20)5-10(16)17/h4,21H,3,5-6H2,1-2H3,(H,16,17)(H,19,20)
InChIKeyCFLUKDBTAMWMRB-UHFFFAOYSA-N
MW328.27 g/mol
LogP0.10
Rot. Bonds7

About 2-[2-(6-ethyl-2-methyl-4-oxopyran-3-yl)oxy-2-oxoethyl]-2-hydroxybutanedioic acid

2-[2-(6-ethyl-2-methyl-4-oxopyran-3-yl)oxy-2-oxoethyl]-2-hydroxybutanedioic acid (PubChem CID 57193648) has the molecular formula C14H16O9 and a molecular weight of 328.27 g/mol. Its IUPAC name is 2-[2-(6-ethyl-2-methyl-4-oxopyran-3-yl)oxy-2-oxoethyl]-2-hydroxybutanedioic acid.

Molecular Properties

Compound Name2-[2-(6-ethyl-2-methyl-4-oxopyran-3-yl)oxy-2-oxoethyl]-2-hydroxybutanedioic acid
PubChem CID57193648
Molecular FormulaC14H16O9
Molecular Weight328.27 g/mol
Exact Mass328.08
IUPAC Name2-[2-(6-ethyl-2-methyl-4-oxopyran-3-yl)oxy-2-oxoethyl]-2-hydroxybutanedioic acid
SMILESCCc1cc(=O)c(OC(=O)CC(O)(CC(=O)O)C(=O)O)c(C)o1
InChIInChI=1S/C14H16O9/c1-3-8-4-9(15)12(7(2)22-8)23-11(18)6-14(21,13(19)20)5-10(16)17/h4,21H,3,5-6H2,1-2H3,(H,16,17)(H,19,20)
InChIKeyCFLUKDBTAMWMRB-UHFFFAOYSA-N
XLogP0.10
TPSA151.34 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.27
LogP ≤ 50.10
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze 2-[2-(6-ethyl-2-methyl-4-oxopyran-3-yl)oxy-2-oxoethyl]-2-hydroxybutanedioic 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 2-[2-(6-ethyl-2-methyl-4-oxopyran-3-yl)oxy-2-oxoethyl]-2-hydroxybutanedioic acid?
The IUPAC name of 2-[2-(6-ethyl-2-methyl-4-oxopyran-3-yl)oxy-2-oxoethyl]-2-hydroxybutanedioic acid (CID 57193648) is 2-[2-(6-ethyl-2-methyl-4-oxopyran-3-yl)oxy-2-oxoethyl]-2-hydroxybutanedioic acid.
What is the SMILES notation for 2-[2-(6-ethyl-2-methyl-4-oxopyran-3-yl)oxy-2-oxoethyl]-2-hydroxybutanedioic acid?
The canonical SMILES for 2-[2-(6-ethyl-2-methyl-4-oxopyran-3-yl)oxy-2-oxoethyl]-2-hydroxybutanedioic acid is CCc1cc(=O)c(OC(=O)CC(O)(CC(=O)O)C(=O)O)c(C)o1.
What is the InChIKey of 2-[2-(6-ethyl-2-methyl-4-oxopyran-3-yl)oxy-2-oxoethyl]-2-hydroxybutanedioic acid?
The InChIKey is CFLUKDBTAMWMRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16O9/c1-3-8-4-9(15)12(7(2)22-8)23-11(18)6-14(21,13(19)20)5-10(16)17/h4,21H,3,5-6H2,1-2H3,(H,16,17)(H,19,20).
What are the key properties of 2-[2-(6-ethyl-2-methyl-4-oxopyran-3-yl)oxy-2-oxoethyl]-2-hydroxybutanedioic acid?
2-[2-(6-ethyl-2-methyl-4-oxopyran-3-yl)oxy-2-oxoethyl]-2-hydroxybutanedioic acid has a molecular weight of 328.27 g/mol, XLogP of 0.10, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(6-ethyl-2-methyl-4-oxopyran-3-yl)oxy-2-oxoethyl]-2-hydroxybutanedioic acid is sourced from PubChem (CID 57193648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).