diethyl (2R,3R)-oxirane-2,3-dicarboxylate

C8H12O5 — CID 2733646

IUPACdiethyl (2R,3R)-oxirane-2,3-dicarboxylate
SMILESCCOC(=O)[C@@H]1O[C@H]1C(=O)OCC
InChIInChI=1S/C8H12O5/c1-3-11-7(9)5-6(13-5)8(10)12-4-2/h5-6H,3-4H2,1-2H3/t5-,6-/m1/s1
InChIKeyLDFQMMUIJQDSAB-PHDIDXHHSA-N
MW188.18 g/mol
LogP-0.12
Rot. Bonds4

About diethyl (2R,3R)-oxirane-2,3-dicarboxylate

diethyl (2R,3R)-oxirane-2,3-dicarboxylate (PubChem CID 2733646) has the molecular formula C8H12O5 and a molecular weight of 188.18 g/mol. Its IUPAC name is diethyl (2R,3R)-oxirane-2,3-dicarboxylate.

Molecular Properties

Compound Namediethyl (2R,3R)-oxirane-2,3-dicarboxylate
PubChem CID2733646
Molecular FormulaC8H12O5
Molecular Weight188.18 g/mol
Exact Mass188.07
IUPAC Namediethyl (2R,3R)-oxirane-2,3-dicarboxylate
SMILESCCOC(=O)[C@@H]1O[C@H]1C(=O)OCC
InChIInChI=1S/C8H12O5/c1-3-11-7(9)5-6(13-5)8(10)12-4-2/h5-6H,3-4H2,1-2H3/t5-,6-/m1/s1
InChIKeyLDFQMMUIJQDSAB-PHDIDXHHSA-N
XLogP-0.12
TPSA65.13 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500188.18
LogP ≤ 5-0.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze diethyl (2R,3R)-oxirane-2,3-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 (2R,3R)-oxirane-2,3-dicarboxylate?
The IUPAC name of diethyl (2R,3R)-oxirane-2,3-dicarboxylate (CID 2733646) is diethyl (2R,3R)-oxirane-2,3-dicarboxylate.
What is the SMILES notation for diethyl (2R,3R)-oxirane-2,3-dicarboxylate?
The canonical SMILES for diethyl (2R,3R)-oxirane-2,3-dicarboxylate is CCOC(=O)[C@@H]1O[C@H]1C(=O)OCC.
What is the InChIKey of diethyl (2R,3R)-oxirane-2,3-dicarboxylate?
The InChIKey is LDFQMMUIJQDSAB-PHDIDXHHSA-N. The full InChI is InChI=1S/C8H12O5/c1-3-11-7(9)5-6(13-5)8(10)12-4-2/h5-6H,3-4H2,1-2H3/t5-,6-/m1/s1.
What are the key properties of diethyl (2R,3R)-oxirane-2,3-dicarboxylate?
diethyl (2R,3R)-oxirane-2,3-dicarboxylate has a molecular weight of 188.18 g/mol, XLogP of -0.12, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl (2R,3R)-oxirane-2,3-dicarboxylate is sourced from PubChem (CID 2733646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).