diethyl (1R,4S,5S)-8-oxabicyclo[3.2.1]octa-2,6-diene-2,4-dicarboxylate

C13H16O5 — CID 134916449

IUPACdiethyl (1R,4S,5S)-8-oxabicyclo[3.2.1]octa-2,6-diene-2,4-dicarboxylate
SMILESCCOC(=O)C1=C[C@H](C(=O)OCC)[C@@H]2C=C[C@H]1O2
InChIInChI=1S/C13H16O5/c1-3-16-12(14)8-7-9(13(15)17-4-2)11-6-5-10(8)18-11/h5-8,10-11H,3-4H2,1-2H3/t8-,10-,11+/m0/s1
InChIKeyCOPXIBVHMLWJMD-INTQDDNPSA-N
MW252.27 g/mol
LogP0.99
Rot. Bonds4

About diethyl (1R,4S,5S)-8-oxabicyclo[3.2.1]octa-2,6-diene-2,4-dicarboxylate

diethyl (1R,4S,5S)-8-oxabicyclo[3.2.1]octa-2,6-diene-2,4-dicarboxylate (PubChem CID 134916449) has the molecular formula C13H16O5 and a molecular weight of 252.27 g/mol. Its IUPAC name is diethyl (1R,4S,5S)-8-oxabicyclo[3.2.1]octa-2,6-diene-2,4-dicarboxylate.

Molecular Properties

Compound Namediethyl (1R,4S,5S)-8-oxabicyclo[3.2.1]octa-2,6-diene-2,4-dicarboxylate
PubChem CID134916449
Molecular FormulaC13H16O5
Molecular Weight252.27 g/mol
Exact Mass252.10
IUPAC Namediethyl (1R,4S,5S)-8-oxabicyclo[3.2.1]octa-2,6-diene-2,4-dicarboxylate
SMILESCCOC(=O)C1=C[C@H](C(=O)OCC)[C@@H]2C=C[C@H]1O2
InChIInChI=1S/C13H16O5/c1-3-16-12(14)8-7-9(13(15)17-4-2)11-6-5-10(8)18-11/h5-8,10-11H,3-4H2,1-2H3/t8-,10-,11+/m0/s1
InChIKeyCOPXIBVHMLWJMD-INTQDDNPSA-N
XLogP0.99
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.27
LogP ≤ 50.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze diethyl (1R,4S,5S)-8-oxabicyclo[3.2.1]octa-2,6-diene-2,4-dicarboxylate 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 diethyl (1R,4S,5S)-8-oxabicyclo[3.2.1]octa-2,6-diene-2,4-dicarboxylate?
The IUPAC name of diethyl (1R,4S,5S)-8-oxabicyclo[3.2.1]octa-2,6-diene-2,4-dicarboxylate (CID 134916449) is diethyl (1R,4S,5S)-8-oxabicyclo[3.2.1]octa-2,6-diene-2,4-dicarboxylate.
What is the SMILES notation for diethyl (1R,4S,5S)-8-oxabicyclo[3.2.1]octa-2,6-diene-2,4-dicarboxylate?
The canonical SMILES for diethyl (1R,4S,5S)-8-oxabicyclo[3.2.1]octa-2,6-diene-2,4-dicarboxylate is CCOC(=O)C1=C[C@H](C(=O)OCC)[C@@H]2C=C[C@H]1O2.
What is the InChIKey of diethyl (1R,4S,5S)-8-oxabicyclo[3.2.1]octa-2,6-diene-2,4-dicarboxylate?
The InChIKey is COPXIBVHMLWJMD-INTQDDNPSA-N. The full InChI is InChI=1S/C13H16O5/c1-3-16-12(14)8-7-9(13(15)17-4-2)11-6-5-10(8)18-11/h5-8,10-11H,3-4H2,1-2H3/t8-,10-,11+/m0/s1.
What are the key properties of diethyl (1R,4S,5S)-8-oxabicyclo[3.2.1]octa-2,6-diene-2,4-dicarboxylate?
diethyl (1R,4S,5S)-8-oxabicyclo[3.2.1]octa-2,6-diene-2,4-dicarboxylate has a molecular weight of 252.27 g/mol, XLogP of 0.99, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl (1R,4S,5S)-8-oxabicyclo[3.2.1]octa-2,6-diene-2,4-dicarboxylate is sourced from PubChem (CID 134916449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).