diethyl (2R,5S)-3-(4-methylphenyl)sulfonyl-2,5-diphenyl-1,3-oxazolidine-4,4-dicarboxylate

C28H29NO7S — CID 132522757

IUPACdiethyl (2R,5S)-3-(4-methylphenyl)sulfonyl-2,5-diphenyl-1,3-oxazolidine-4,4-dicarboxylate
SMILESCCOC(=O)C1(C(=O)OCC)[C@H](c2ccccc2)O[C@H](c2ccccc2)N1S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C28H29NO7S/c1-4-34-26(30)28(27(31)35-5-2)24(21-12-8-6-9-13-21)36-25(22-14-10-7-11-15-22)29(28)37(32,33)23-18-16-20(3)17-19-23/h6-19,24-25H,4-5H2,1-3H3/t24-,25+/m0/s1
InChIKeyDBDOAKNKPALFJI-LOSJGSFVSA-N
MW523.61 g/mol
LogP4.32
Rot. Bonds8

About diethyl (2R,5S)-3-(4-methylphenyl)sulfonyl-2,5-diphenyl-1,3-oxazolidine-4,4-dicarboxylate

diethyl (2R,5S)-3-(4-methylphenyl)sulfonyl-2,5-diphenyl-1,3-oxazolidine-4,4-dicarboxylate (PubChem CID 132522757) has the molecular formula C28H29NO7S and a molecular weight of 523.61 g/mol. Its IUPAC name is diethyl (2R,5S)-3-(4-methylphenyl)sulfonyl-2,5-diphenyl-1,3-oxazolidine-4,4-dicarboxylate.

Molecular Properties

Compound Namediethyl (2R,5S)-3-(4-methylphenyl)sulfonyl-2,5-diphenyl-1,3-oxazolidine-4,4-dicarboxylate
PubChem CID132522757
Molecular FormulaC28H29NO7S
Molecular Weight523.61 g/mol
Exact Mass523.17
IUPAC Namediethyl (2R,5S)-3-(4-methylphenyl)sulfonyl-2,5-diphenyl-1,3-oxazolidine-4,4-dicarboxylate
SMILESCCOC(=O)C1(C(=O)OCC)[C@H](c2ccccc2)O[C@H](c2ccccc2)N1S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C28H29NO7S/c1-4-34-26(30)28(27(31)35-5-2)24(21-12-8-6-9-13-21)36-25(22-14-10-7-11-15-22)29(28)37(32,33)23-18-16-20(3)17-19-23/h6-19,24-25H,4-5H2,1-3H3/t24-,25+/m0/s1
InChIKeyDBDOAKNKPALFJI-LOSJGSFVSA-N
XLogP4.32
TPSA99.21 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500523.61
LogP ≤ 54.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of diethyl (2R,5S)-3-(4-methylphenyl)sulfonyl-2,5-diphenyl-1,3-oxazolidine-4,4-dicarboxylate?
The IUPAC name of diethyl (2R,5S)-3-(4-methylphenyl)sulfonyl-2,5-diphenyl-1,3-oxazolidine-4,4-dicarboxylate (CID 132522757) is diethyl (2R,5S)-3-(4-methylphenyl)sulfonyl-2,5-diphenyl-1,3-oxazolidine-4,4-dicarboxylate.
What is the SMILES notation for diethyl (2R,5S)-3-(4-methylphenyl)sulfonyl-2,5-diphenyl-1,3-oxazolidine-4,4-dicarboxylate?
The canonical SMILES for diethyl (2R,5S)-3-(4-methylphenyl)sulfonyl-2,5-diphenyl-1,3-oxazolidine-4,4-dicarboxylate is CCOC(=O)C1(C(=O)OCC)[C@H](c2ccccc2)O[C@H](c2ccccc2)N1S(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of diethyl (2R,5S)-3-(4-methylphenyl)sulfonyl-2,5-diphenyl-1,3-oxazolidine-4,4-dicarboxylate?
The InChIKey is DBDOAKNKPALFJI-LOSJGSFVSA-N. The full InChI is InChI=1S/C28H29NO7S/c1-4-34-26(30)28(27(31)35-5-2)24(21-12-8-6-9-13-21)36-25(22-14-10-7-11-15-22)29(28)37(32,33)23-18-16-20(3)17-19-23/h6-19,24-25H,4-5H2,1-3H3/t24-,25+/m0/s1.
What are the key properties of diethyl (2R,5S)-3-(4-methylphenyl)sulfonyl-2,5-diphenyl-1,3-oxazolidine-4,4-dicarboxylate?
diethyl (2R,5S)-3-(4-methylphenyl)sulfonyl-2,5-diphenyl-1,3-oxazolidine-4,4-dicarboxylate has a molecular weight of 523.61 g/mol, XLogP of 4.32, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl (2R,5S)-3-(4-methylphenyl)sulfonyl-2,5-diphenyl-1,3-oxazolidine-4,4-dicarboxylate is sourced from PubChem (CID 132522757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).