diethyl (2R,5S)-3-methylsulfonyl-2-naphthalen-2-yl-5-phenyl-1,3-oxazolidine-4,4-dicarboxylate

C26H27NO7S — CID 132522769

IUPACdiethyl (2R,5S)-3-methylsulfonyl-2-naphthalen-2-yl-5-phenyl-1,3-oxazolidine-4,4-dicarboxylate
SMILESCCOC(=O)C1(C(=O)OCC)[C@H](c2ccccc2)O[C@H](c2ccc3ccccc3c2)N1S(C)(=O)=O
InChIInChI=1S/C26H27NO7S/c1-4-32-24(28)26(25(29)33-5-2)22(19-12-7-6-8-13-19)34-23(27(26)35(3,30)31)21-16-15-18-11-9-10-14-20(18)17-21/h6-17,22-23H,4-5H2,1-3H3/t22-,23+/m0/s1
InChIKeyVVBGDIIOKMQQBT-XZOQPEGZSA-N
MW497.57 g/mol
LogP3.74
Rot. Bonds7

About diethyl (2R,5S)-3-methylsulfonyl-2-naphthalen-2-yl-5-phenyl-1,3-oxazolidine-4,4-dicarboxylate

diethyl (2R,5S)-3-methylsulfonyl-2-naphthalen-2-yl-5-phenyl-1,3-oxazolidine-4,4-dicarboxylate (PubChem CID 132522769) has the molecular formula C26H27NO7S and a molecular weight of 497.57 g/mol. Its IUPAC name is diethyl (2R,5S)-3-methylsulfonyl-2-naphthalen-2-yl-5-phenyl-1,3-oxazolidine-4,4-dicarboxylate.

Molecular Properties

Compound Namediethyl (2R,5S)-3-methylsulfonyl-2-naphthalen-2-yl-5-phenyl-1,3-oxazolidine-4,4-dicarboxylate
PubChem CID132522769
Molecular FormulaC26H27NO7S
Molecular Weight497.57 g/mol
Exact Mass497.15
IUPAC Namediethyl (2R,5S)-3-methylsulfonyl-2-naphthalen-2-yl-5-phenyl-1,3-oxazolidine-4,4-dicarboxylate
SMILESCCOC(=O)C1(C(=O)OCC)[C@H](c2ccccc2)O[C@H](c2ccc3ccccc3c2)N1S(C)(=O)=O
InChIInChI=1S/C26H27NO7S/c1-4-32-24(28)26(25(29)33-5-2)22(19-12-7-6-8-13-19)34-23(27(26)35(3,30)31)21-16-15-18-11-9-10-14-20(18)17-21/h6-17,22-23H,4-5H2,1-3H3/t22-,23+/m0/s1
InChIKeyVVBGDIIOKMQQBT-XZOQPEGZSA-N
XLogP3.74
TPSA99.21 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.57
LogP ≤ 53.74
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-methylsulfonyl-2-naphthalen-2-yl-5-phenyl-1,3-oxazolidine-4,4-dicarboxylate?
The IUPAC name of diethyl (2R,5S)-3-methylsulfonyl-2-naphthalen-2-yl-5-phenyl-1,3-oxazolidine-4,4-dicarboxylate (CID 132522769) is diethyl (2R,5S)-3-methylsulfonyl-2-naphthalen-2-yl-5-phenyl-1,3-oxazolidine-4,4-dicarboxylate.
What is the SMILES notation for diethyl (2R,5S)-3-methylsulfonyl-2-naphthalen-2-yl-5-phenyl-1,3-oxazolidine-4,4-dicarboxylate?
The canonical SMILES for diethyl (2R,5S)-3-methylsulfonyl-2-naphthalen-2-yl-5-phenyl-1,3-oxazolidine-4,4-dicarboxylate is CCOC(=O)C1(C(=O)OCC)[C@H](c2ccccc2)O[C@H](c2ccc3ccccc3c2)N1S(C)(=O)=O.
What is the InChIKey of diethyl (2R,5S)-3-methylsulfonyl-2-naphthalen-2-yl-5-phenyl-1,3-oxazolidine-4,4-dicarboxylate?
The InChIKey is VVBGDIIOKMQQBT-XZOQPEGZSA-N. The full InChI is InChI=1S/C26H27NO7S/c1-4-32-24(28)26(25(29)33-5-2)22(19-12-7-6-8-13-19)34-23(27(26)35(3,30)31)21-16-15-18-11-9-10-14-20(18)17-21/h6-17,22-23H,4-5H2,1-3H3/t22-,23+/m0/s1.
What are the key properties of diethyl (2R,5S)-3-methylsulfonyl-2-naphthalen-2-yl-5-phenyl-1,3-oxazolidine-4,4-dicarboxylate?
diethyl (2R,5S)-3-methylsulfonyl-2-naphthalen-2-yl-5-phenyl-1,3-oxazolidine-4,4-dicarboxylate has a molecular weight of 497.57 g/mol, XLogP of 3.74, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl (2R,5S)-3-methylsulfonyl-2-naphthalen-2-yl-5-phenyl-1,3-oxazolidine-4,4-dicarboxylate is sourced from PubChem (CID 132522769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).