diethyl (2R,3'R,5'R)-3'-(3,4-dimethoxyphenyl)-5'-(2-hydroxy-5-nitrophenyl)-3-oxospiro[1-benzofuran-2,4'-pyrrolidine]-2',2'-dicarboxylate

C31H30N2O11 — CID 132551483

About diethyl (2R,3'R,5'R)-3'-(3,4-dimethoxyphenyl)-5'-(2-hydroxy-5-nitrophenyl)-3-oxospiro[1-benzofuran-2,4'-pyrrolidine]-2',2'-dicarboxylate

diethyl (2R,3'R,5'R)-3'-(3,4-dimethoxyphenyl)-5'-(2-hydroxy-5-nitrophenyl)-3-oxospiro[1-benzofuran-2,4'-pyrrolidine]-2',2'-dicarboxylate (PubChem CID 132551483) has the molecular formula C31H30N2O11 and a molecular weight of 606.58 g/mol. Its IUPAC name is diethyl (2R,3'R,5'R)-3'-(3,4-dimethoxyphenyl)-5'-(2-hydroxy-5-nitrophenyl)-3-oxospiro[1-benzofuran-2,4'-pyrrolidine]-2',2'-dicarboxylate.

Molecular Properties

• Compound Name: diethyl (2R,3'R,5'R)-3'-(3,4-dimethoxyphenyl)-5'-(2-hydroxy-5-nitrophenyl)-3-oxospiro[1-benzofuran-2,4'-pyrrolidine]-2',2'-dicarboxylate
• PubChem CID: 132551483
• Molecular Formula: C31H30N2O11
• Molecular Weight: 606.58 g/mol
• Exact Mass: 606.18
• IUPAC Name: diethyl (2R,3'R,5'R)-3'-(3,4-dimethoxyphenyl)-5'-(2-hydroxy-5-nitrophenyl)-3-oxospiro[1-benzofuran-2,4'-pyrrolidine]-2',2'-dicarboxylate
• SMILES: CCOC(=O)C1(C(=O)OCC)N[C@H](c2cc([N+](=O)[O-])ccc2O)[C@]2(Oc3ccccc3C2=O)[C@@H]1c1ccc(OC)c(OC)c1
• InChI: InChI=1S/C31H30N2O11/c1-5-42-28(36)30(29(37)43-6-2)25(17-11-14-23(40-3)24(15-17)41-4)31(27(35)19-9-7-8-10-22(19)44-31)26(32-30)20-16-18(33(38)39)12-13-21(20)34/h7-16,25-26,32,34H,5-6H2,1-4H3/t25-,26-,31-/m1/s1
• InChIKey: KBIUGJUSPZJHKY-KQECVKDNSA-N
• XLogP: 3.62
• TPSA: 172.76 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 9
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	606.58
LogP ≤ 5	3.62
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of diethyl (2R,3'R,5'R)-3'-(3,4-dimethoxyphenyl)-5'-(2-hydroxy-5-nitrophenyl)-3-oxospiro[1-benzofuran-2,4'-pyrrolidine]-2',2'-dicarboxylate?

The IUPAC name of diethyl (2R,3'R,5'R)-3'-(3,4-dimethoxyphenyl)-5'-(2-hydroxy-5-nitrophenyl)-3-oxospiro[1-benzofuran-2,4'-pyrrolidine]-2',2'-dicarboxylate (CID 132551483) is diethyl (2R,3'R,5'R)-3'-(3,4-dimethoxyphenyl)-5'-(2-hydroxy-5-nitrophenyl)-3-oxospiro[1-benzofuran-2,4'-pyrrolidine]-2',2'-dicarboxylate.

What is the SMILES notation for diethyl (2R,3'R,5'R)-3'-(3,4-dimethoxyphenyl)-5'-(2-hydroxy-5-nitrophenyl)-3-oxospiro[1-benzofuran-2,4'-pyrrolidine]-2',2'-dicarboxylate?

The canonical SMILES for diethyl (2R,3'R,5'R)-3'-(3,4-dimethoxyphenyl)-5'-(2-hydroxy-5-nitrophenyl)-3-oxospiro[1-benzofuran-2,4'-pyrrolidine]-2',2'-dicarboxylate is CCOC(=O)C1(C(=O)OCC)N[C@H](c2cc([N+](=O)[O-])ccc2O)[C@]2(Oc3ccccc3C2=O)[C@@H]1c1ccc(OC)c(OC)c1.

What is the InChIKey of diethyl (2R,3'R,5'R)-3'-(3,4-dimethoxyphenyl)-5'-(2-hydroxy-5-nitrophenyl)-3-oxospiro[1-benzofuran-2,4'-pyrrolidine]-2',2'-dicarboxylate?

The InChIKey is KBIUGJUSPZJHKY-KQECVKDNSA-N. The full InChI is InChI=1S/C31H30N2O11/c1-5-42-28(36)30(29(37)43-6-2)25(17-11-14-23(40-3)24(15-17)41-4)31(27(35)19-9-7-8-10-22(19)44-31)26(32-30)20-16-18(33(38)39)12-13-21(20)34/h7-16,25-26,32,34H,5-6H2,1-4H3/t25-,26-,31-/m1/s1.

What are the key properties of diethyl (2R,3'R,5'R)-3'-(3,4-dimethoxyphenyl)-5'-(2-hydroxy-5-nitrophenyl)-3-oxospiro[1-benzofuran-2,4'-pyrrolidine]-2',2'-dicarboxylate?

diethyl (2R,3'R,5'R)-3'-(3,4-dimethoxyphenyl)-5'-(2-hydroxy-5-nitrophenyl)-3-oxospiro[1-benzofuran-2,4'-pyrrolidine]-2',2'-dicarboxylate has a molecular weight of 606.58 g/mol, XLogP of 3.62, 9 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for diethyl (2R,3'R,5'R)-3'-(3,4-dimethoxyphenyl)-5'-(2-hydroxy-5-nitrophenyl)-3-oxospiro[1-benzofuran-2,4'-pyrrolidine]-2',2'-dicarboxylate is sourced from PubChem (CID 132551483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).