(1R,3aS,6aS)-5-(4-iodophenyl)-1-(4-methylphenyl)spiro[3a,6a-dihydro-1H-furo[3,4-c]pyrrole-3,2'-indene]-1',3',4,6-tetrone

C27H18INO5 — CID 98216318

About (1R,3aS,6aS)-5-(4-iodophenyl)-1-(4-methylphenyl)spiro[3a,6a-dihydro-1H-furo[3,4-c]pyrrole-3,2'-indene]-1',3',4,6-tetrone

(1R,3aS,6aS)-5-(4-iodophenyl)-1-(4-methylphenyl)spiro[3a,6a-dihydro-1H-furo[3,4-c]pyrrole-3,2'-indene]-1',3',4,6-tetrone (PubChem CID 98216318) has the molecular formula C27H18INO5 and a molecular weight of 563.35 g/mol. Its IUPAC name is (1R,3aS,6aS)-5-(4-iodophenyl)-1-(4-methylphenyl)spiro[3a,6a-dihydro-1H-furo[3,4-c]pyrrole-3,2'-indene]-1',3',4,6-tetrone.

Molecular Properties

• Compound Name: (1R,3aS,6aS)-5-(4-iodophenyl)-1-(4-methylphenyl)spiro[3a,6a-dihydro-1H-furo[3,4-c]pyrrole-3,2'-indene]-1',3',4,6-tetrone
• PubChem CID: 98216318
• Molecular Formula: C27H18INO5
• Molecular Weight: 563.35 g/mol
• Exact Mass: 563.02
• IUPAC Name: (1R,3aS,6aS)-5-(4-iodophenyl)-1-(4-methylphenyl)spiro[3a,6a-dihydro-1H-furo[3,4-c]pyrrole-3,2'-indene]-1',3',4,6-tetrone
• SMILES: Cc1ccc([C@@H]2OC3(C(=O)c4ccccc4C3=O)[C@H]3C(=O)N(c4ccc(I)cc4)C(=O)[C@H]23)cc1
• InChI: InChI=1S/C27H18INO5/c1-14-6-8-15(9-7-14)22-20-21(26(33)29(25(20)32)17-12-10-16(28)11-13-17)27(34-22)23(30)18-4-2-3-5-19(18)24(27)31/h2-13,20-22H,1H3/t20-,21+,22-/m0/s1
• InChIKey: BSQRRGBVQCWNAM-BDTNDASRSA-N
• XLogP: 4.29
• TPSA: 80.75 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 2
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	563.35
LogP ≤ 5	4.29
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'keto_keto_beta_A(68)', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (1R,3aS,6aS)-5-(4-iodophenyl)-1-(4-methylphenyl)spiro[3a,6a-dihydro-1H-furo[3,4-c]pyrrole-3,2'-indene]-1',3',4,6-tetrone?

The IUPAC name of (1R,3aS,6aS)-5-(4-iodophenyl)-1-(4-methylphenyl)spiro[3a,6a-dihydro-1H-furo[3,4-c]pyrrole-3,2'-indene]-1',3',4,6-tetrone (CID 98216318) is (1R,3aS,6aS)-5-(4-iodophenyl)-1-(4-methylphenyl)spiro[3a,6a-dihydro-1H-furo[3,4-c]pyrrole-3,2'-indene]-1',3',4,6-tetrone.

What is the SMILES notation for (1R,3aS,6aS)-5-(4-iodophenyl)-1-(4-methylphenyl)spiro[3a,6a-dihydro-1H-furo[3,4-c]pyrrole-3,2'-indene]-1',3',4,6-tetrone?

The canonical SMILES for (1R,3aS,6aS)-5-(4-iodophenyl)-1-(4-methylphenyl)spiro[3a,6a-dihydro-1H-furo[3,4-c]pyrrole-3,2'-indene]-1',3',4,6-tetrone is Cc1ccc([C@@H]2OC3(C(=O)c4ccccc4C3=O)[C@H]3C(=O)N(c4ccc(I)cc4)C(=O)[C@H]23)cc1.

What is the InChIKey of (1R,3aS,6aS)-5-(4-iodophenyl)-1-(4-methylphenyl)spiro[3a,6a-dihydro-1H-furo[3,4-c]pyrrole-3,2'-indene]-1',3',4,6-tetrone?

The InChIKey is BSQRRGBVQCWNAM-BDTNDASRSA-N. The full InChI is InChI=1S/C27H18INO5/c1-14-6-8-15(9-7-14)22-20-21(26(33)29(25(20)32)17-12-10-16(28)11-13-17)27(34-22)23(30)18-4-2-3-5-19(18)24(27)31/h2-13,20-22H,1H3/t20-,21+,22-/m0/s1.

What are the key properties of (1R,3aS,6aS)-5-(4-iodophenyl)-1-(4-methylphenyl)spiro[3a,6a-dihydro-1H-furo[3,4-c]pyrrole-3,2'-indene]-1',3',4,6-tetrone?

(1R,3aS,6aS)-5-(4-iodophenyl)-1-(4-methylphenyl)spiro[3a,6a-dihydro-1H-furo[3,4-c]pyrrole-3,2'-indene]-1',3',4,6-tetrone has a molecular weight of 563.35 g/mol, XLogP of 4.29, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,3aS,6aS)-5-(4-iodophenyl)-1-(4-methylphenyl)spiro[3a,6a-dihydro-1H-furo[3,4-c]pyrrole-3,2'-indene]-1',3',4,6-tetrone is sourced from PubChem (CID 98216318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).