diethyl (2R,3S)-2-phenyloxirane-2,3-dicarboxylate

C14H16O5 — CID 132536299

IUPACdiethyl (2R,3S)-2-phenyloxirane-2,3-dicarboxylate
SMILESCCOC(=O)[C@H]1O[C@]1(C(=O)OCC)c1ccccc1
InChIInChI=1S/C14H16O5/c1-3-17-12(15)11-14(19-11,13(16)18-4-2)10-8-6-5-7-9-10/h5-9,11H,3-4H2,1-2H3/t11-,14-/m1/s1
InChIKeyHSMXXUZIBOWDAZ-BXUZGUMPSA-N
MW264.28 g/mol
LogP1.41
Rot. Bonds5

About diethyl (2R,3S)-2-phenyloxirane-2,3-dicarboxylate

diethyl (2R,3S)-2-phenyloxirane-2,3-dicarboxylate (PubChem CID 132536299) has the molecular formula C14H16O5 and a molecular weight of 264.28 g/mol. Its IUPAC name is diethyl (2R,3S)-2-phenyloxirane-2,3-dicarboxylate.

Molecular Properties

Compound Namediethyl (2R,3S)-2-phenyloxirane-2,3-dicarboxylate
PubChem CID132536299
Molecular FormulaC14H16O5
Molecular Weight264.28 g/mol
Exact Mass264.10
IUPAC Namediethyl (2R,3S)-2-phenyloxirane-2,3-dicarboxylate
SMILESCCOC(=O)[C@H]1O[C@]1(C(=O)OCC)c1ccccc1
InChIInChI=1S/C14H16O5/c1-3-17-12(15)11-14(19-11,13(16)18-4-2)10-8-6-5-7-9-10/h5-9,11H,3-4H2,1-2H3/t11-,14-/m1/s1
InChIKeyHSMXXUZIBOWDAZ-BXUZGUMPSA-N
XLogP1.41
TPSA65.13 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.28
LogP ≤ 51.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

ethyl 2,3-diphenyloxirane-2-carboxylate
CID 12916722
ethyl (1S,6R,8S)-8-phenyl-7-oxabicyclo[4.2.0]octane-8-carboxylate
CID 102068340
methyl (2R,3S)-3-benzoyl-2-phenyloxirane-2-carboxylate
CID 132961943
ethyl (2S,3S)-3-methyl-3-pyridin-3-yloxirane-2-carboxylate
CID 124515511
ethyl 2-benzoyl-3-phenyloxirane-2-carboxylate
CID 101480933
cis-ethyl (1R,2S)-2-acetyl-2-phenylcyclopropane-1-carboxylate
CID 90361588
cis-ethyl (1R,2S)-2-carbamoyl-2-phenylcyclopropane-1-carboxylate
CID 121371274
ethyl 2-ethyl-1-phenylcyclopropane-1-carboxylate
CID 13245327
ethyl 2-fluoro-3-methyl-3-phenyloxirane-2-carboxylate
CID 102173659
ethyl 2-methyl-2-phenyl-3-trimethylsilyloxycyclopropane-1-carboxylate
CID 12859642
cis-ethyl (1R,2R)-2-fluoro-2-phenylcyclopropane-1-carboxylate;methane
CID 158468057
ethyl 2-phenyl-1,3-dihydroindene-2-carboxylate
CID 118559917

Frequently Asked Questions

What is the IUPAC name of diethyl (2R,3S)-2-phenyloxirane-2,3-dicarboxylate?
The IUPAC name of diethyl (2R,3S)-2-phenyloxirane-2,3-dicarboxylate (CID 132536299) is diethyl (2R,3S)-2-phenyloxirane-2,3-dicarboxylate.
What is the SMILES notation for diethyl (2R,3S)-2-phenyloxirane-2,3-dicarboxylate?
The canonical SMILES for diethyl (2R,3S)-2-phenyloxirane-2,3-dicarboxylate is CCOC(=O)[C@H]1O[C@]1(C(=O)OCC)c1ccccc1.
What is the InChIKey of diethyl (2R,3S)-2-phenyloxirane-2,3-dicarboxylate?
The InChIKey is HSMXXUZIBOWDAZ-BXUZGUMPSA-N. The full InChI is InChI=1S/C14H16O5/c1-3-17-12(15)11-14(19-11,13(16)18-4-2)10-8-6-5-7-9-10/h5-9,11H,3-4H2,1-2H3/t11-,14-/m1/s1.
What are the key properties of diethyl (2R,3S)-2-phenyloxirane-2,3-dicarboxylate?
diethyl (2R,3S)-2-phenyloxirane-2,3-dicarboxylate has a molecular weight of 264.28 g/mol, XLogP of 1.41, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl (2R,3S)-2-phenyloxirane-2,3-dicarboxylate is sourced from PubChem (CID 132536299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).