(1S,3aR,6aR)-1-(4-methylphenyl)-5-(4-phenylphenyl)spiro[3a,6a-dihydro-1H-furo[3,4-c]pyrrole-3,2'-indene]-1',3',4,6-tetrone

C33H23NO5 — CID 7108104

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

(1S,3aR,6aR)-1-(4-methylphenyl)-5-(4-phenylphenyl)spiro[3a,6a-dihydro-1H-furo[3,4-c]pyrrole-3,2'-indene]-1',3',4,6-tetrone (PubChem CID 7108104) has the molecular formula C33H23NO5 and a molecular weight of 513.55 g/mol. Its IUPAC name is (1S,3aR,6aR)-1-(4-methylphenyl)-5-(4-phenylphenyl)spiro[3a,6a-dihydro-1H-furo[3,4-c]pyrrole-3,2'-indene]-1',3',4,6-tetrone.

Molecular Properties

• Compound Name: (1S,3aR,6aR)-1-(4-methylphenyl)-5-(4-phenylphenyl)spiro[3a,6a-dihydro-1H-furo[3,4-c]pyrrole-3,2'-indene]-1',3',4,6-tetrone
• PubChem CID: 7108104
• Molecular Formula: C33H23NO5
• Molecular Weight: 513.55 g/mol
• Exact Mass: 513.16
• IUPAC Name: (1S,3aR,6aR)-1-(4-methylphenyl)-5-(4-phenylphenyl)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(-c5ccccc5)cc4)C(=O)[C@@H]23)cc1
• InChI: InChI=1S/C33H23NO5/c1-19-11-13-22(14-12-19)28-26-27(33(39-28)29(35)24-9-5-6-10-25(24)30(33)36)32(38)34(31(26)37)23-17-15-21(16-18-23)20-7-3-2-4-8-20/h2-18,26-28H,1H3/t26-,27+,28-/m1/s1
• InChIKey: ZJXSZRZUIHMEJF-OZNIXHKMSA-N
• XLogP: 5.36
• TPSA: 80.75 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	513.55
LogP ≤ 5	5.36
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': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of (1S,3aR,6aR)-1-(4-methylphenyl)-5-(4-phenylphenyl)spiro[3a,6a-dihydro-1H-furo[3,4-c]pyrrole-3,2'-indene]-1',3',4,6-tetrone (CID 7108104) is (1S,3aR,6aR)-1-(4-methylphenyl)-5-(4-phenylphenyl)spiro[3a,6a-dihydro-1H-furo[3,4-c]pyrrole-3,2'-indene]-1',3',4,6-tetrone.

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

The canonical SMILES for (1S,3aR,6aR)-1-(4-methylphenyl)-5-(4-phenylphenyl)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(-c5ccccc5)cc4)C(=O)[C@@H]23)cc1.

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

The InChIKey is ZJXSZRZUIHMEJF-OZNIXHKMSA-N. The full InChI is InChI=1S/C33H23NO5/c1-19-11-13-22(14-12-19)28-26-27(33(39-28)29(35)24-9-5-6-10-25(24)30(33)36)32(38)34(31(26)37)23-17-15-21(16-18-23)20-7-3-2-4-8-20/h2-18,26-28H,1H3/t26-,27+,28-/m1/s1.

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

(1S,3aR,6aR)-1-(4-methylphenyl)-5-(4-phenylphenyl)spiro[3a,6a-dihydro-1H-furo[3,4-c]pyrrole-3,2'-indene]-1',3',4,6-tetrone has a molecular weight of 513.55 g/mol, XLogP of 5.36, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,3aR,6aR)-1-(4-methylphenyl)-5-(4-phenylphenyl)spiro[3a,6a-dihydro-1H-furo[3,4-c]pyrrole-3,2'-indene]-1',3',4,6-tetrone is sourced from PubChem (CID 7108104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).