diethyl (4aR,5R,7aS)-6-(4-methylphenyl)sulfonyl-5-phenyl-2,3,4,4a,5,7a-hexahydropyrano[2,3-c]pyrrole-7,7-dicarboxylate

C26H31NO7S — CID 134958011

IUPACdiethyl (4aR,5R,7aS)-6-(4-methylphenyl)sulfonyl-5-phenyl-2,3,4,4a,5,7a-hexahydropyrano[2,3-c]pyrrole-7,7-dicarboxylate
SMILESCCOC(=O)C1(C(=O)OCC)[C@H]2OCCC[C@@H]2[C@H](c2ccccc2)N1S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C26H31NO7S/c1-4-32-24(28)26(25(29)33-5-2)23-21(12-9-17-34-23)22(19-10-7-6-8-11-19)27(26)35(30,31)20-15-13-18(3)14-16-20/h6-8,10-11,13-16,21-23H,4-5,9,12,17H2,1-3H3/t21-,22+,23+/m1/s1
InChIKeyIRWFUYQKGMVPSI-VJBWXMMDSA-N
MW501.60 g/mol
LogP3.40
Rot. Bonds7

About diethyl (4aR,5R,7aS)-6-(4-methylphenyl)sulfonyl-5-phenyl-2,3,4,4a,5,7a-hexahydropyrano[2,3-c]pyrrole-7,7-dicarboxylate

diethyl (4aR,5R,7aS)-6-(4-methylphenyl)sulfonyl-5-phenyl-2,3,4,4a,5,7a-hexahydropyrano[2,3-c]pyrrole-7,7-dicarboxylate (PubChem CID 134958011) has the molecular formula C26H31NO7S and a molecular weight of 501.60 g/mol. Its IUPAC name is diethyl (4aR,5R,7aS)-6-(4-methylphenyl)sulfonyl-5-phenyl-2,3,4,4a,5,7a-hexahydropyrano[2,3-c]pyrrole-7,7-dicarboxylate.

Molecular Properties

Compound Namediethyl (4aR,5R,7aS)-6-(4-methylphenyl)sulfonyl-5-phenyl-2,3,4,4a,5,7a-hexahydropyrano[2,3-c]pyrrole-7,7-dicarboxylate
PubChem CID134958011
Molecular FormulaC26H31NO7S
Molecular Weight501.60 g/mol
Exact Mass501.18
IUPAC Namediethyl (4aR,5R,7aS)-6-(4-methylphenyl)sulfonyl-5-phenyl-2,3,4,4a,5,7a-hexahydropyrano[2,3-c]pyrrole-7,7-dicarboxylate
SMILESCCOC(=O)C1(C(=O)OCC)[C@H]2OCCC[C@@H]2[C@H](c2ccccc2)N1S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C26H31NO7S/c1-4-32-24(28)26(25(29)33-5-2)23-21(12-9-17-34-23)22(19-10-7-6-8-11-19)27(26)35(30,31)20-15-13-18(3)14-16-20/h6-8,10-11,13-16,21-23H,4-5,9,12,17H2,1-3H3/t21-,22+,23+/m1/s1
InChIKeyIRWFUYQKGMVPSI-VJBWXMMDSA-N
XLogP3.40
TPSA99.21 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500501.60
LogP ≤ 53.40
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 (4aR,5R,7aS)-6-(4-methylphenyl)sulfonyl-5-phenyl-2,3,4,4a,5,7a-hexahydropyrano[2,3-c]pyrrole-7,7-dicarboxylate?
The IUPAC name of diethyl (4aR,5R,7aS)-6-(4-methylphenyl)sulfonyl-5-phenyl-2,3,4,4a,5,7a-hexahydropyrano[2,3-c]pyrrole-7,7-dicarboxylate (CID 134958011) is diethyl (4aR,5R,7aS)-6-(4-methylphenyl)sulfonyl-5-phenyl-2,3,4,4a,5,7a-hexahydropyrano[2,3-c]pyrrole-7,7-dicarboxylate.
What is the SMILES notation for diethyl (4aR,5R,7aS)-6-(4-methylphenyl)sulfonyl-5-phenyl-2,3,4,4a,5,7a-hexahydropyrano[2,3-c]pyrrole-7,7-dicarboxylate?
The canonical SMILES for diethyl (4aR,5R,7aS)-6-(4-methylphenyl)sulfonyl-5-phenyl-2,3,4,4a,5,7a-hexahydropyrano[2,3-c]pyrrole-7,7-dicarboxylate is CCOC(=O)C1(C(=O)OCC)[C@H]2OCCC[C@@H]2[C@H](c2ccccc2)N1S(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of diethyl (4aR,5R,7aS)-6-(4-methylphenyl)sulfonyl-5-phenyl-2,3,4,4a,5,7a-hexahydropyrano[2,3-c]pyrrole-7,7-dicarboxylate?
The InChIKey is IRWFUYQKGMVPSI-VJBWXMMDSA-N. The full InChI is InChI=1S/C26H31NO7S/c1-4-32-24(28)26(25(29)33-5-2)23-21(12-9-17-34-23)22(19-10-7-6-8-11-19)27(26)35(30,31)20-15-13-18(3)14-16-20/h6-8,10-11,13-16,21-23H,4-5,9,12,17H2,1-3H3/t21-,22+,23+/m1/s1.
What are the key properties of diethyl (4aR,5R,7aS)-6-(4-methylphenyl)sulfonyl-5-phenyl-2,3,4,4a,5,7a-hexahydropyrano[2,3-c]pyrrole-7,7-dicarboxylate?
diethyl (4aR,5R,7aS)-6-(4-methylphenyl)sulfonyl-5-phenyl-2,3,4,4a,5,7a-hexahydropyrano[2,3-c]pyrrole-7,7-dicarboxylate has a molecular weight of 501.60 g/mol, XLogP of 3.40, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl (4aR,5R,7aS)-6-(4-methylphenyl)sulfonyl-5-phenyl-2,3,4,4a,5,7a-hexahydropyrano[2,3-c]pyrrole-7,7-dicarboxylate is sourced from PubChem (CID 134958011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).