diethyl (2R,5S)-2-(4-chlorophenyl)-5-methyl-5-(2-phenylethynyl)oxolane-3,3-dicarboxylate

C25H25ClO5 — CID 102201551

IUPACdiethyl (2R,5S)-2-(4-chlorophenyl)-5-methyl-5-(2-phenylethynyl)oxolane-3,3-dicarboxylate
SMILESCCOC(=O)C1(C(=O)OCC)C[C@@](C)(C#Cc2ccccc2)O[C@@H]1c1ccc(Cl)cc1
InChIInChI=1S/C25H25ClO5/c1-4-29-22(27)25(23(28)30-5-2)17-24(3,16-15-18-9-7-6-8-10-18)31-21(25)19-11-13-20(26)14-12-19/h6-14,21H,4-5,17H2,1-3H3/t21-,24-/m1/s1
InChIKeyIDXZNODIGLDQOK-ZJSXRUAMSA-N
MW440.92 g/mol
LogP4.72
Rot. Bonds5

About diethyl (2R,5S)-2-(4-chlorophenyl)-5-methyl-5-(2-phenylethynyl)oxolane-3,3-dicarboxylate

diethyl (2R,5S)-2-(4-chlorophenyl)-5-methyl-5-(2-phenylethynyl)oxolane-3,3-dicarboxylate (PubChem CID 102201551) has the molecular formula C25H25ClO5 and a molecular weight of 440.92 g/mol. Its IUPAC name is diethyl (2R,5S)-2-(4-chlorophenyl)-5-methyl-5-(2-phenylethynyl)oxolane-3,3-dicarboxylate.

Molecular Properties

Compound Namediethyl (2R,5S)-2-(4-chlorophenyl)-5-methyl-5-(2-phenylethynyl)oxolane-3,3-dicarboxylate
PubChem CID102201551
Molecular FormulaC25H25ClO5
Molecular Weight440.92 g/mol
Exact Mass440.14
IUPAC Namediethyl (2R,5S)-2-(4-chlorophenyl)-5-methyl-5-(2-phenylethynyl)oxolane-3,3-dicarboxylate
SMILESCCOC(=O)C1(C(=O)OCC)C[C@@](C)(C#Cc2ccccc2)O[C@@H]1c1ccc(Cl)cc1
InChIInChI=1S/C25H25ClO5/c1-4-29-22(27)25(23(28)30-5-2)17-24(3,16-15-18-9-7-6-8-10-18)31-21(25)19-11-13-20(26)14-12-19/h6-14,21H,4-5,17H2,1-3H3/t21-,24-/m1/s1
InChIKeyIDXZNODIGLDQOK-ZJSXRUAMSA-N
XLogP4.72
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.92
LogP ≤ 54.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

diethyl (2R)-2-(4-chlorophenyl)cyclopropane-1,1-dicarboxylate
CID 6933747
diethyl (4R)-4-(4-chlorophenyl)oxetane-2,2-dicarboxylate
CID 135025934
ethyl 3-(4-chlorophenyl)-2-pentan-3-yloxirane-2-carboxylate
CID 88729785
diethyl (2R,5S)-2-(4-chlorophenyl)-3-methylsulfonyl-5-phenyl-1,3-oxazolidine-4,4-dicarboxylate
CID 132522763
trans-diethyl (2R,3S)-2-benzoyl-3-(4-chlorophenyl)cyclopropane-1,1-dicarboxylate
CID 101491951
ethyl (1S,2S,6S)-2-(4-chlorophenyl)-1-cyano-4-oxo-6-phenylcyclohexane-1-carboxylate
CID 102597373
ethyl (1R,2S,4R,5S)-2-hydroxy-5-iodo-2-methyl-4-phenyl-3-oxabicyclo[3.1.0]hexane-1-carboxylate
CID 102396508
ethyl 2,3-diphenyloxirane-2-carboxylate
CID 12916722
cis-ethyl (1R,2R)-1-chloro-2-phenylcyclopropane-1-carboxylate
CID 25137557
ethyl (2S,3R)-3-(4-methoxyphenyl)-2-methyloxirane-2-carboxylate
CID 11264847
ethyl 2-benzoyl-3-phenyloxirane-2-carboxylate
CID 101480933
diethyl (2R,5S)-5-(4-chlorophenyl)-3-(4-methylphenyl)sulfonyl-2-phenyl-1,3-oxazolidine-4,4-dicarboxylate
CID 175667876

Frequently Asked Questions

What is the IUPAC name of diethyl (2R,5S)-2-(4-chlorophenyl)-5-methyl-5-(2-phenylethynyl)oxolane-3,3-dicarboxylate?
The IUPAC name of diethyl (2R,5S)-2-(4-chlorophenyl)-5-methyl-5-(2-phenylethynyl)oxolane-3,3-dicarboxylate (CID 102201551) is diethyl (2R,5S)-2-(4-chlorophenyl)-5-methyl-5-(2-phenylethynyl)oxolane-3,3-dicarboxylate.
What is the SMILES notation for diethyl (2R,5S)-2-(4-chlorophenyl)-5-methyl-5-(2-phenylethynyl)oxolane-3,3-dicarboxylate?
The canonical SMILES for diethyl (2R,5S)-2-(4-chlorophenyl)-5-methyl-5-(2-phenylethynyl)oxolane-3,3-dicarboxylate is CCOC(=O)C1(C(=O)OCC)C[C@@](C)(C#Cc2ccccc2)O[C@@H]1c1ccc(Cl)cc1.
What is the InChIKey of diethyl (2R,5S)-2-(4-chlorophenyl)-5-methyl-5-(2-phenylethynyl)oxolane-3,3-dicarboxylate?
The InChIKey is IDXZNODIGLDQOK-ZJSXRUAMSA-N. The full InChI is InChI=1S/C25H25ClO5/c1-4-29-22(27)25(23(28)30-5-2)17-24(3,16-15-18-9-7-6-8-10-18)31-21(25)19-11-13-20(26)14-12-19/h6-14,21H,4-5,17H2,1-3H3/t21-,24-/m1/s1.
What are the key properties of diethyl (2R,5S)-2-(4-chlorophenyl)-5-methyl-5-(2-phenylethynyl)oxolane-3,3-dicarboxylate?
diethyl (2R,5S)-2-(4-chlorophenyl)-5-methyl-5-(2-phenylethynyl)oxolane-3,3-dicarboxylate has a molecular weight of 440.92 g/mol, XLogP of 4.72, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl (2R,5S)-2-(4-chlorophenyl)-5-methyl-5-(2-phenylethynyl)oxolane-3,3-dicarboxylate is sourced from PubChem (CID 102201551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).