(3R)-2-oxo-3-[(E)-3-thiophen-2-ylprop-2-enyl]oxane-3-carboxylic acid

C13H14O4S — CID 138595278

IUPAC(3R)-2-oxo-3-[(E)-3-thiophen-2-ylprop-2-enyl]oxane-3-carboxylic acid
SMILESO=C(O)[C@]1(C/C=C/c2cccs2)CCCOC1=O
InChIInChI=1S/C13H14O4S/c14-11(15)13(7-3-8-17-12(13)16)6-1-4-10-5-2-9-18-10/h1-2,4-5,9H,3,6-8H2,(H,14,15)/b4-1+/t13-/m0/s1
InChIKeyJNDKFHMSDBQUAU-HJFNVNOESA-N
MW266.32 g/mol
LogP2.56
Rot. Bonds4

About (3R)-2-oxo-3-[(E)-3-thiophen-2-ylprop-2-enyl]oxane-3-carboxylic acid

(3R)-2-oxo-3-[(E)-3-thiophen-2-ylprop-2-enyl]oxane-3-carboxylic acid (PubChem CID 138595278) has the molecular formula C13H14O4S and a molecular weight of 266.32 g/mol. Its IUPAC name is (3R)-2-oxo-3-[(E)-3-thiophen-2-ylprop-2-enyl]oxane-3-carboxylic acid.

Molecular Properties

Compound Name(3R)-2-oxo-3-[(E)-3-thiophen-2-ylprop-2-enyl]oxane-3-carboxylic acid
PubChem CID138595278
Molecular FormulaC13H14O4S
Molecular Weight266.32 g/mol
Exact Mass266.06
IUPAC Name(3R)-2-oxo-3-[(E)-3-thiophen-2-ylprop-2-enyl]oxane-3-carboxylic acid
SMILESO=C(O)[C@]1(C/C=C/c2cccs2)CCCOC1=O
InChIInChI=1S/C13H14O4S/c14-11(15)13(7-3-8-17-12(13)16)6-1-4-10-5-2-9-18-10/h1-2,4-5,9H,3,6-8H2,(H,14,15)/b4-1+/t13-/m0/s1
InChIKeyJNDKFHMSDBQUAU-HJFNVNOESA-N
XLogP2.56
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.32
LogP ≤ 52.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze (3R)-2-oxo-3-[(E)-3-thiophen-2-ylprop-2-enyl]oxane-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 (3R)-2-oxo-3-[(E)-3-thiophen-2-ylprop-2-enyl]oxane-3-carboxylic acid?
The IUPAC name of (3R)-2-oxo-3-[(E)-3-thiophen-2-ylprop-2-enyl]oxane-3-carboxylic acid (CID 138595278) is (3R)-2-oxo-3-[(E)-3-thiophen-2-ylprop-2-enyl]oxane-3-carboxylic acid.
What is the SMILES notation for (3R)-2-oxo-3-[(E)-3-thiophen-2-ylprop-2-enyl]oxane-3-carboxylic acid?
The canonical SMILES for (3R)-2-oxo-3-[(E)-3-thiophen-2-ylprop-2-enyl]oxane-3-carboxylic acid is O=C(O)[C@]1(C/C=C/c2cccs2)CCCOC1=O.
What is the InChIKey of (3R)-2-oxo-3-[(E)-3-thiophen-2-ylprop-2-enyl]oxane-3-carboxylic acid?
The InChIKey is JNDKFHMSDBQUAU-HJFNVNOESA-N. The full InChI is InChI=1S/C13H14O4S/c14-11(15)13(7-3-8-17-12(13)16)6-1-4-10-5-2-9-18-10/h1-2,4-5,9H,3,6-8H2,(H,14,15)/b4-1+/t13-/m0/s1.
What are the key properties of (3R)-2-oxo-3-[(E)-3-thiophen-2-ylprop-2-enyl]oxane-3-carboxylic acid?
(3R)-2-oxo-3-[(E)-3-thiophen-2-ylprop-2-enyl]oxane-3-carboxylic acid has a molecular weight of 266.32 g/mol, XLogP of 2.56, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-2-oxo-3-[(E)-3-thiophen-2-ylprop-2-enyl]oxane-3-carboxylic acid is sourced from PubChem (CID 138595278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).