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

C27H27NO7S — CID 132522760

IUPACdiethyl (2R,5S)-3-(benzenesulfonyl)-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)c1ccccc1
InChIInChI=1S/C27H27NO7S/c1-3-33-25(29)27(26(30)34-4-2)23(20-14-8-5-9-15-20)35-24(21-16-10-6-11-17-21)28(27)36(31,32)22-18-12-7-13-19-22/h5-19,23-24H,3-4H2,1-2H3/t23-,24+/m0/s1
InChIKeyKCDBLCQQZZSUCP-BJKOFHAPSA-N
MW509.58 g/mol
LogP4.01
Rot. Bonds8

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

diethyl (2R,5S)-3-(benzenesulfonyl)-2,5-diphenyl-1,3-oxazolidine-4,4-dicarboxylate (PubChem CID 132522760) has the molecular formula C27H27NO7S and a molecular weight of 509.58 g/mol. Its IUPAC name is diethyl (2R,5S)-3-(benzenesulfonyl)-2,5-diphenyl-1,3-oxazolidine-4,4-dicarboxylate.

Molecular Properties

Compound Namediethyl (2R,5S)-3-(benzenesulfonyl)-2,5-diphenyl-1,3-oxazolidine-4,4-dicarboxylate
PubChem CID132522760
Molecular FormulaC27H27NO7S
Molecular Weight509.58 g/mol
Exact Mass509.15
IUPAC Namediethyl (2R,5S)-3-(benzenesulfonyl)-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)c1ccccc1
InChIInChI=1S/C27H27NO7S/c1-3-33-25(29)27(26(30)34-4-2)23(20-14-8-5-9-15-20)35-24(21-16-10-6-11-17-21)28(27)36(31,32)22-18-12-7-13-19-22/h5-19,23-24H,3-4H2,1-2H3/t23-,24+/m0/s1
InChIKeyKCDBLCQQZZSUCP-BJKOFHAPSA-N
XLogP4.01
TPSA99.21 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500509.58
LogP ≤ 54.01
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-(benzenesulfonyl)-2,5-diphenyl-1,3-oxazolidine-4,4-dicarboxylate?
The IUPAC name of diethyl (2R,5S)-3-(benzenesulfonyl)-2,5-diphenyl-1,3-oxazolidine-4,4-dicarboxylate (CID 132522760) is diethyl (2R,5S)-3-(benzenesulfonyl)-2,5-diphenyl-1,3-oxazolidine-4,4-dicarboxylate.
What is the SMILES notation for diethyl (2R,5S)-3-(benzenesulfonyl)-2,5-diphenyl-1,3-oxazolidine-4,4-dicarboxylate?
The canonical SMILES for diethyl (2R,5S)-3-(benzenesulfonyl)-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)c1ccccc1.
What is the InChIKey of diethyl (2R,5S)-3-(benzenesulfonyl)-2,5-diphenyl-1,3-oxazolidine-4,4-dicarboxylate?
The InChIKey is KCDBLCQQZZSUCP-BJKOFHAPSA-N. The full InChI is InChI=1S/C27H27NO7S/c1-3-33-25(29)27(26(30)34-4-2)23(20-14-8-5-9-15-20)35-24(21-16-10-6-11-17-21)28(27)36(31,32)22-18-12-7-13-19-22/h5-19,23-24H,3-4H2,1-2H3/t23-,24+/m0/s1.
What are the key properties of diethyl (2R,5S)-3-(benzenesulfonyl)-2,5-diphenyl-1,3-oxazolidine-4,4-dicarboxylate?
diethyl (2R,5S)-3-(benzenesulfonyl)-2,5-diphenyl-1,3-oxazolidine-4,4-dicarboxylate has a molecular weight of 509.58 g/mol, XLogP of 4.01, 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-(benzenesulfonyl)-2,5-diphenyl-1,3-oxazolidine-4,4-dicarboxylate is sourced from PubChem (CID 132522760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).