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

C30H31NO7S — CID 132523055

IUPACdiethyl (3S,5'R)-1'-(4-methylphenyl)sulfonyl-5'-phenylspiro[1H-2-benzofuran-3,3'-pyrrolidine]-2',2'-dicarboxylate
SMILESCCOC(=O)C1(C(=O)OCC)N(S(=O)(=O)c2ccc(C)cc2)[C@@H](c2ccccc2)C[C@@]12OCc1ccccc12
InChIInChI=1S/C30H31NO7S/c1-4-36-27(32)30(28(33)37-5-2)29(25-14-10-9-13-23(25)20-38-29)19-26(22-11-7-6-8-12-22)31(30)39(34,35)24-17-15-21(3)16-18-24/h6-18,26H,4-5,19-20H2,1-3H3/t26-,29+/m1/s1
InChIKeyDRNRUDRQTRVYRB-UHSQPCAPSA-N
MW549.65 g/mol
LogP4.42
Rot. Bonds7

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

diethyl (3S,5'R)-1'-(4-methylphenyl)sulfonyl-5'-phenylspiro[1H-2-benzofuran-3,3'-pyrrolidine]-2',2'-dicarboxylate (PubChem CID 132523055) has the molecular formula C30H31NO7S and a molecular weight of 549.65 g/mol. Its IUPAC name is diethyl (3S,5'R)-1'-(4-methylphenyl)sulfonyl-5'-phenylspiro[1H-2-benzofuran-3,3'-pyrrolidine]-2',2'-dicarboxylate.

Molecular Properties

Compound Namediethyl (3S,5'R)-1'-(4-methylphenyl)sulfonyl-5'-phenylspiro[1H-2-benzofuran-3,3'-pyrrolidine]-2',2'-dicarboxylate
PubChem CID132523055
Molecular FormulaC30H31NO7S
Molecular Weight549.65 g/mol
Exact Mass549.18
IUPAC Namediethyl (3S,5'R)-1'-(4-methylphenyl)sulfonyl-5'-phenylspiro[1H-2-benzofuran-3,3'-pyrrolidine]-2',2'-dicarboxylate
SMILESCCOC(=O)C1(C(=O)OCC)N(S(=O)(=O)c2ccc(C)cc2)[C@@H](c2ccccc2)C[C@@]12OCc1ccccc12
InChIInChI=1S/C30H31NO7S/c1-4-36-27(32)30(28(33)37-5-2)29(25-14-10-9-13-23(25)20-38-29)19-26(22-11-7-6-8-12-22)31(30)39(34,35)24-17-15-21(3)16-18-24/h6-18,26H,4-5,19-20H2,1-3H3/t26-,29+/m1/s1
InChIKeyDRNRUDRQTRVYRB-UHSQPCAPSA-N
XLogP4.42
TPSA99.21 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500549.65
LogP ≤ 54.42
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 (3S,5'R)-1'-(4-methylphenyl)sulfonyl-5'-phenylspiro[1H-2-benzofuran-3,3'-pyrrolidine]-2',2'-dicarboxylate?
The IUPAC name of diethyl (3S,5'R)-1'-(4-methylphenyl)sulfonyl-5'-phenylspiro[1H-2-benzofuran-3,3'-pyrrolidine]-2',2'-dicarboxylate (CID 132523055) is diethyl (3S,5'R)-1'-(4-methylphenyl)sulfonyl-5'-phenylspiro[1H-2-benzofuran-3,3'-pyrrolidine]-2',2'-dicarboxylate.
What is the SMILES notation for diethyl (3S,5'R)-1'-(4-methylphenyl)sulfonyl-5'-phenylspiro[1H-2-benzofuran-3,3'-pyrrolidine]-2',2'-dicarboxylate?
The canonical SMILES for diethyl (3S,5'R)-1'-(4-methylphenyl)sulfonyl-5'-phenylspiro[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](c2ccccc2)C[C@@]12OCc1ccccc12.
What is the InChIKey of diethyl (3S,5'R)-1'-(4-methylphenyl)sulfonyl-5'-phenylspiro[1H-2-benzofuran-3,3'-pyrrolidine]-2',2'-dicarboxylate?
The InChIKey is DRNRUDRQTRVYRB-UHSQPCAPSA-N. The full InChI is InChI=1S/C30H31NO7S/c1-4-36-27(32)30(28(33)37-5-2)29(25-14-10-9-13-23(25)20-38-29)19-26(22-11-7-6-8-12-22)31(30)39(34,35)24-17-15-21(3)16-18-24/h6-18,26H,4-5,19-20H2,1-3H3/t26-,29+/m1/s1.
What are the key properties of diethyl (3S,5'R)-1'-(4-methylphenyl)sulfonyl-5'-phenylspiro[1H-2-benzofuran-3,3'-pyrrolidine]-2',2'-dicarboxylate?
diethyl (3S,5'R)-1'-(4-methylphenyl)sulfonyl-5'-phenylspiro[1H-2-benzofuran-3,3'-pyrrolidine]-2',2'-dicarboxylate has a molecular weight of 549.65 g/mol, XLogP of 4.42, 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)-1'-(4-methylphenyl)sulfonyl-5'-phenylspiro[1H-2-benzofuran-3,3'-pyrrolidine]-2',2'-dicarboxylate is sourced from PubChem (CID 132523055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).