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

C26H25NO7S — CID 132522758

IUPACdimethyl (2R,5S)-3-(4-methylphenyl)sulfonyl-2,5-diphenyl-1,3-oxazolidine-4,4-dicarboxylate
SMILESCOC(=O)C1(C(=O)OC)[C@H](c2ccccc2)O[C@H](c2ccccc2)N1S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C26H25NO7S/c1-18-14-16-21(17-15-18)35(30,31)27-23(20-12-8-5-9-13-20)34-22(19-10-6-4-7-11-19)26(27,24(28)32-2)25(29)33-3/h4-17,22-23H,1-3H3/t22-,23+/m0/s1
InChIKeyYDBTYPWEMXURGN-XZOQPEGZSA-N
MW495.55 g/mol
LogP3.54
Rot. Bonds6

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

dimethyl (2R,5S)-3-(4-methylphenyl)sulfonyl-2,5-diphenyl-1,3-oxazolidine-4,4-dicarboxylate (PubChem CID 132522758) has the molecular formula C26H25NO7S and a molecular weight of 495.55 g/mol. Its IUPAC name is dimethyl (2R,5S)-3-(4-methylphenyl)sulfonyl-2,5-diphenyl-1,3-oxazolidine-4,4-dicarboxylate.

Molecular Properties

Compound Namedimethyl (2R,5S)-3-(4-methylphenyl)sulfonyl-2,5-diphenyl-1,3-oxazolidine-4,4-dicarboxylate
PubChem CID132522758
Molecular FormulaC26H25NO7S
Molecular Weight495.55 g/mol
Exact Mass495.14
IUPAC Namedimethyl (2R,5S)-3-(4-methylphenyl)sulfonyl-2,5-diphenyl-1,3-oxazolidine-4,4-dicarboxylate
SMILESCOC(=O)C1(C(=O)OC)[C@H](c2ccccc2)O[C@H](c2ccccc2)N1S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C26H25NO7S/c1-18-14-16-21(17-15-18)35(30,31)27-23(20-12-8-5-9-13-20)34-22(19-10-6-4-7-11-19)26(27,24(28)32-2)25(29)33-3/h4-17,22-23H,1-3H3/t22-,23+/m0/s1
InChIKeyYDBTYPWEMXURGN-XZOQPEGZSA-N
XLogP3.54
TPSA99.21 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.55
LogP ≤ 53.54
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 dimethyl (2R,5S)-3-(4-methylphenyl)sulfonyl-2,5-diphenyl-1,3-oxazolidine-4,4-dicarboxylate?
The IUPAC name of dimethyl (2R,5S)-3-(4-methylphenyl)sulfonyl-2,5-diphenyl-1,3-oxazolidine-4,4-dicarboxylate (CID 132522758) is dimethyl (2R,5S)-3-(4-methylphenyl)sulfonyl-2,5-diphenyl-1,3-oxazolidine-4,4-dicarboxylate.
What is the SMILES notation for dimethyl (2R,5S)-3-(4-methylphenyl)sulfonyl-2,5-diphenyl-1,3-oxazolidine-4,4-dicarboxylate?
The canonical SMILES for dimethyl (2R,5S)-3-(4-methylphenyl)sulfonyl-2,5-diphenyl-1,3-oxazolidine-4,4-dicarboxylate is COC(=O)C1(C(=O)OC)[C@H](c2ccccc2)O[C@H](c2ccccc2)N1S(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of dimethyl (2R,5S)-3-(4-methylphenyl)sulfonyl-2,5-diphenyl-1,3-oxazolidine-4,4-dicarboxylate?
The InChIKey is YDBTYPWEMXURGN-XZOQPEGZSA-N. The full InChI is InChI=1S/C26H25NO7S/c1-18-14-16-21(17-15-18)35(30,31)27-23(20-12-8-5-9-13-20)34-22(19-10-6-4-7-11-19)26(27,24(28)32-2)25(29)33-3/h4-17,22-23H,1-3H3/t22-,23+/m0/s1.
What are the key properties of dimethyl (2R,5S)-3-(4-methylphenyl)sulfonyl-2,5-diphenyl-1,3-oxazolidine-4,4-dicarboxylate?
dimethyl (2R,5S)-3-(4-methylphenyl)sulfonyl-2,5-diphenyl-1,3-oxazolidine-4,4-dicarboxylate has a molecular weight of 495.55 g/mol, XLogP of 3.54, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl (2R,5S)-3-(4-methylphenyl)sulfonyl-2,5-diphenyl-1,3-oxazolidine-4,4-dicarboxylate is sourced from PubChem (CID 132522758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).