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

• ChemBase ID: 65917
• Molecular Formular: C8H12O5
• Molecular Mass: 188.17788
• Monoisotopic Mass: 188.06847348
• SMILES: [C@H]1([C@H](O1)C(=O)OCC)C(=O)OCC
• Canonical SMILES: CCOC(=O)[C@H]1O[C@@H]1C(=O)OCC
• InChI: 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-/m0/s1
• InChIKey: LDFQMMUIJQDSAB-WDSKDSINSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,3-diethyl (2S,3S)-oxirane-2,3-dicarboxylate
• IUPAC Traditional name: 2,3-diethyl (2S,3S)-oxirane-2,3-dicarboxylate
• Synonyms: (2S,3S)-Diethyl oxirane-2,3-dicarboxylate

Database IDs

• CAS Number: 73890-18-3
• MDL Number: MFCD01632600
• PubChem SID: 162031656
• PubChem CID: 7021072

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.3383077
• LogD (pH = 7.4): 0.3383077
• Log P: 0.3383077
• Molar Refractivity: 41.7387 cm^3
• Polarizability: 17.123043 Å^3
• Polar Surface Area: 61.83 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 97%