diethyl (3S,5'R)-5'-(4-chlorophenyl)-1'-(4-methylphenyl)sulfonylspiro[1H-2-benzofuran-3,3'-pyrrolidine]-2',2'-dicarboxylate

C30H30ClNO7S — CID 138972918

About diethyl (3S,5'R)-5'-(4-chlorophenyl)-1'-(4-methylphenyl)sulfonylspiro[1H-2-benzofuran-3,3'-pyrrolidine]-2',2'-dicarboxylate

diethyl (3S,5'R)-5'-(4-chlorophenyl)-1'-(4-methylphenyl)sulfonylspiro[1H-2-benzofuran-3,3'-pyrrolidine]-2',2'-dicarboxylate (PubChem CID 138972918) has the molecular formula C30H30ClNO7S and a molecular weight of 584.09 g/mol. Its IUPAC name is diethyl (3S,5'R)-5'-(4-chlorophenyl)-1'-(4-methylphenyl)sulfonylspiro[1H-2-benzofuran-3,3'-pyrrolidine]-2',2'-dicarboxylate.

Molecular Properties

• Compound Name: diethyl (3S,5'R)-5'-(4-chlorophenyl)-1'-(4-methylphenyl)sulfonylspiro[1H-2-benzofuran-3,3'-pyrrolidine]-2',2'-dicarboxylate
• PubChem CID: 138972918
• Molecular Formula: C30H30ClNO7S
• Molecular Weight: 584.09 g/mol
• Exact Mass: 583.14
• IUPAC Name: diethyl (3S,5'R)-5'-(4-chlorophenyl)-1'-(4-methylphenyl)sulfonylspiro[1H-2-benzofuran-3,3'-pyrrolidine]-2',2'-dicarboxylate
• SMILES: CCOC(=O)C1(C(=O)OCC)N(S(=O)(=O)c2ccc(C)cc2)[C@@H](c2ccc(Cl)cc2)C[C@@]12OCc1ccccc12
• InChI: InChI=1S/C30H30ClNO7S/c1-4-37-27(33)30(28(34)38-5-2)29(25-9-7-6-8-22(25)19-39-29)18-26(21-12-14-23(31)15-13-21)32(30)40(35,36)24-16-10-20(3)11-17-24/h6-17,26H,4-5,18-19H2,1-3H3/t26-,29+/m1/s1
• InChIKey: JWNNQSREZOIJSP-UHSQPCAPSA-N
• XLogP: 5.07
• TPSA: 99.21 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	584.09
LogP ≤ 5	5.07
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of diethyl (3S,5'R)-5'-(4-chlorophenyl)-1'-(4-methylphenyl)sulfonylspiro[1H-2-benzofuran-3,3'-pyrrolidine]-2',2'-dicarboxylate?

The IUPAC name of diethyl (3S,5'R)-5'-(4-chlorophenyl)-1'-(4-methylphenyl)sulfonylspiro[1H-2-benzofuran-3,3'-pyrrolidine]-2',2'-dicarboxylate (CID 138972918) is diethyl (3S,5'R)-5'-(4-chlorophenyl)-1'-(4-methylphenyl)sulfonylspiro[1H-2-benzofuran-3,3'-pyrrolidine]-2',2'-dicarboxylate.

What is the SMILES notation for diethyl (3S,5'R)-5'-(4-chlorophenyl)-1'-(4-methylphenyl)sulfonylspiro[1H-2-benzofuran-3,3'-pyrrolidine]-2',2'-dicarboxylate?

The canonical SMILES for diethyl (3S,5'R)-5'-(4-chlorophenyl)-1'-(4-methylphenyl)sulfonylspiro[1H-2-benzofuran-3,3'-pyrrolidine]-2',2'-dicarboxylate is CCOC(=O)C1(C(=O)OCC)N(S(=O)(=O)c2ccc(C)cc2)[C@@H](c2ccc(Cl)cc2)C[C@@]12OCc1ccccc12.

What is the InChIKey of diethyl (3S,5'R)-5'-(4-chlorophenyl)-1'-(4-methylphenyl)sulfonylspiro[1H-2-benzofuran-3,3'-pyrrolidine]-2',2'-dicarboxylate?

The InChIKey is JWNNQSREZOIJSP-UHSQPCAPSA-N. The full InChI is InChI=1S/C30H30ClNO7S/c1-4-37-27(33)30(28(34)38-5-2)29(25-9-7-6-8-22(25)19-39-29)18-26(21-12-14-23(31)15-13-21)32(30)40(35,36)24-16-10-20(3)11-17-24/h6-17,26H,4-5,18-19H2,1-3H3/t26-,29+/m1/s1.

What are the key properties of diethyl (3S,5'R)-5'-(4-chlorophenyl)-1'-(4-methylphenyl)sulfonylspiro[1H-2-benzofuran-3,3'-pyrrolidine]-2',2'-dicarboxylate?

diethyl (3S,5'R)-5'-(4-chlorophenyl)-1'-(4-methylphenyl)sulfonylspiro[1H-2-benzofuran-3,3'-pyrrolidine]-2',2'-dicarboxylate has a molecular weight of 584.09 g/mol, XLogP of 5.07, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for diethyl (3S,5'R)-5'-(4-chlorophenyl)-1'-(4-methylphenyl)sulfonylspiro[1H-2-benzofuran-3,3'-pyrrolidine]-2',2'-dicarboxylate is sourced from PubChem (CID 138972918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).