(2S)-2-[(2R)-1-ethoxy-1-oxobut-3-en-2-yl]-5-oxooxolane-2-carboxylic acid

C11H14O6 — CID 11572280

IUPAC(2S)-2-[(2R)-1-ethoxy-1-oxobut-3-en-2-yl]-5-oxooxolane-2-carboxylic acid
SMILESC=C[C@@H](C(=O)OCC)[C@]1(C(=O)O)CCC(=O)O1
InChIInChI=1S/C11H14O6/c1-3-7(9(13)16-4-2)11(10(14)15)6-5-8(12)17-11/h3,7H,1,4-6H2,2H3,(H,14,15)/t7-,11-/m0/s1
InChIKeyUMAUFXWGZXGLBT-CPCISQLKSA-N
MW242.23 g/mol
LogP0.51
Rot. Bonds5

About (2S)-2-[(2R)-1-ethoxy-1-oxobut-3-en-2-yl]-5-oxooxolane-2-carboxylic acid

(2S)-2-[(2R)-1-ethoxy-1-oxobut-3-en-2-yl]-5-oxooxolane-2-carboxylic acid (PubChem CID 11572280) has the molecular formula C11H14O6 and a molecular weight of 242.23 g/mol. Its IUPAC name is (2S)-2-[(2R)-1-ethoxy-1-oxobut-3-en-2-yl]-5-oxooxolane-2-carboxylic acid.

Molecular Properties

Compound Name(2S)-2-[(2R)-1-ethoxy-1-oxobut-3-en-2-yl]-5-oxooxolane-2-carboxylic acid
PubChem CID11572280
Molecular FormulaC11H14O6
Molecular Weight242.23 g/mol
Exact Mass242.08
IUPAC Name(2S)-2-[(2R)-1-ethoxy-1-oxobut-3-en-2-yl]-5-oxooxolane-2-carboxylic acid
SMILESC=C[C@@H](C(=O)OCC)[C@]1(C(=O)O)CCC(=O)O1
InChIInChI=1S/C11H14O6/c1-3-7(9(13)16-4-2)11(10(14)15)6-5-8(12)17-11/h3,7H,1,4-6H2,2H3,(H,14,15)/t7-,11-/m0/s1
InChIKeyUMAUFXWGZXGLBT-CPCISQLKSA-N
XLogP0.51
TPSA89.90 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.23
LogP ≤ 50.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze (2S)-2-[(2R)-1-ethoxy-1-oxobut-3-en-2-yl]-5-oxooxolane-2-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 (2S)-2-[(2R)-1-ethoxy-1-oxobut-3-en-2-yl]-5-oxooxolane-2-carboxylic acid?
The IUPAC name of (2S)-2-[(2R)-1-ethoxy-1-oxobut-3-en-2-yl]-5-oxooxolane-2-carboxylic acid (CID 11572280) is (2S)-2-[(2R)-1-ethoxy-1-oxobut-3-en-2-yl]-5-oxooxolane-2-carboxylic acid.
What is the SMILES notation for (2S)-2-[(2R)-1-ethoxy-1-oxobut-3-en-2-yl]-5-oxooxolane-2-carboxylic acid?
The canonical SMILES for (2S)-2-[(2R)-1-ethoxy-1-oxobut-3-en-2-yl]-5-oxooxolane-2-carboxylic acid is C=C[C@@H](C(=O)OCC)[C@]1(C(=O)O)CCC(=O)O1.
What is the InChIKey of (2S)-2-[(2R)-1-ethoxy-1-oxobut-3-en-2-yl]-5-oxooxolane-2-carboxylic acid?
The InChIKey is UMAUFXWGZXGLBT-CPCISQLKSA-N. The full InChI is InChI=1S/C11H14O6/c1-3-7(9(13)16-4-2)11(10(14)15)6-5-8(12)17-11/h3,7H,1,4-6H2,2H3,(H,14,15)/t7-,11-/m0/s1.
What are the key properties of (2S)-2-[(2R)-1-ethoxy-1-oxobut-3-en-2-yl]-5-oxooxolane-2-carboxylic acid?
(2S)-2-[(2R)-1-ethoxy-1-oxobut-3-en-2-yl]-5-oxooxolane-2-carboxylic acid has a molecular weight of 242.23 g/mol, XLogP of 0.51, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(2R)-1-ethoxy-1-oxobut-3-en-2-yl]-5-oxooxolane-2-carboxylic acid is sourced from PubChem (CID 11572280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).