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

C29H31NO7S — CID 175667871

IUPACdiethyl (2R,5S)-5-(4-methylphenyl)-3-(4-methylphenyl)sulfonyl-2-phenyl-1,3-oxazolidine-4,4-dicarboxylate
SMILESCCOC(=O)C1(C(=O)OCC)[C@H](c2ccc(C)cc2)O[C@H](c2ccccc2)N1S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C29H31NO7S/c1-5-35-27(31)29(28(32)36-6-2)25(22-16-12-20(3)13-17-22)37-26(23-10-8-7-9-11-23)30(29)38(33,34)24-18-14-21(4)15-19-24/h7-19,25-26H,5-6H2,1-4H3/t25-,26+/m0/s1
InChIKeyHOBCILLASUASNP-IZZNHLLZSA-N
MW537.63 g/mol
LogP4.63
Rot. Bonds8

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

diethyl (2R,5S)-5-(4-methylphenyl)-3-(4-methylphenyl)sulfonyl-2-phenyl-1,3-oxazolidine-4,4-dicarboxylate (PubChem CID 175667871) has the molecular formula C29H31NO7S and a molecular weight of 537.63 g/mol. Its IUPAC name is diethyl (2R,5S)-5-(4-methylphenyl)-3-(4-methylphenyl)sulfonyl-2-phenyl-1,3-oxazolidine-4,4-dicarboxylate.

Molecular Properties

Compound Namediethyl (2R,5S)-5-(4-methylphenyl)-3-(4-methylphenyl)sulfonyl-2-phenyl-1,3-oxazolidine-4,4-dicarboxylate
PubChem CID175667871
Molecular FormulaC29H31NO7S
Molecular Weight537.63 g/mol
Exact Mass537.18
IUPAC Namediethyl (2R,5S)-5-(4-methylphenyl)-3-(4-methylphenyl)sulfonyl-2-phenyl-1,3-oxazolidine-4,4-dicarboxylate
SMILESCCOC(=O)C1(C(=O)OCC)[C@H](c2ccc(C)cc2)O[C@H](c2ccccc2)N1S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C29H31NO7S/c1-5-35-27(31)29(28(32)36-6-2)25(22-16-12-20(3)13-17-22)37-26(23-10-8-7-9-11-23)30(29)38(33,34)24-18-14-21(4)15-19-24/h7-19,25-26H,5-6H2,1-4H3/t25-,26+/m0/s1
InChIKeyHOBCILLASUASNP-IZZNHLLZSA-N
XLogP4.63
TPSA99.21 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500537.63
LogP ≤ 54.63
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)-5-(4-methylphenyl)-3-(4-methylphenyl)sulfonyl-2-phenyl-1,3-oxazolidine-4,4-dicarboxylate?
The IUPAC name of diethyl (2R,5S)-5-(4-methylphenyl)-3-(4-methylphenyl)sulfonyl-2-phenyl-1,3-oxazolidine-4,4-dicarboxylate (CID 175667871) is diethyl (2R,5S)-5-(4-methylphenyl)-3-(4-methylphenyl)sulfonyl-2-phenyl-1,3-oxazolidine-4,4-dicarboxylate.
What is the SMILES notation for diethyl (2R,5S)-5-(4-methylphenyl)-3-(4-methylphenyl)sulfonyl-2-phenyl-1,3-oxazolidine-4,4-dicarboxylate?
The canonical SMILES for diethyl (2R,5S)-5-(4-methylphenyl)-3-(4-methylphenyl)sulfonyl-2-phenyl-1,3-oxazolidine-4,4-dicarboxylate is CCOC(=O)C1(C(=O)OCC)[C@H](c2ccc(C)cc2)O[C@H](c2ccccc2)N1S(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of diethyl (2R,5S)-5-(4-methylphenyl)-3-(4-methylphenyl)sulfonyl-2-phenyl-1,3-oxazolidine-4,4-dicarboxylate?
The InChIKey is HOBCILLASUASNP-IZZNHLLZSA-N. The full InChI is InChI=1S/C29H31NO7S/c1-5-35-27(31)29(28(32)36-6-2)25(22-16-12-20(3)13-17-22)37-26(23-10-8-7-9-11-23)30(29)38(33,34)24-18-14-21(4)15-19-24/h7-19,25-26H,5-6H2,1-4H3/t25-,26+/m0/s1.
What are the key properties of diethyl (2R,5S)-5-(4-methylphenyl)-3-(4-methylphenyl)sulfonyl-2-phenyl-1,3-oxazolidine-4,4-dicarboxylate?
diethyl (2R,5S)-5-(4-methylphenyl)-3-(4-methylphenyl)sulfonyl-2-phenyl-1,3-oxazolidine-4,4-dicarboxylate has a molecular weight of 537.63 g/mol, XLogP of 4.63, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl (2R,5S)-5-(4-methylphenyl)-3-(4-methylphenyl)sulfonyl-2-phenyl-1,3-oxazolidine-4,4-dicarboxylate is sourced from PubChem (CID 175667871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).