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

C28H20ClNO5 — CID 1110670

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

(1S,3aS,6aR)-5-(3-chloro-2-methylphenyl)-1-(4-methylphenyl)spiro[3a,6a-dihydro-1H-furo[3,4-c]pyrrole-3,2'-indene]-1',3',4,6-tetrone (PubChem CID 1110670) has the molecular formula C28H20ClNO5 and a molecular weight of 485.92 g/mol. Its IUPAC name is (1S,3aS,6aR)-5-(3-chloro-2-methylphenyl)-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: (1S,3aS,6aR)-5-(3-chloro-2-methylphenyl)-1-(4-methylphenyl)spiro[3a,6a-dihydro-1H-furo[3,4-c]pyrrole-3,2'-indene]-1',3',4,6-tetrone
• PubChem CID: 1110670
• Molecular Formula: C28H20ClNO5
• Molecular Weight: 485.92 g/mol
• Exact Mass: 485.10
• IUPAC Name: (1S,3aS,6aR)-5-(3-chloro-2-methylphenyl)-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(c4cccc(Cl)c4C)C(=O)[C@@H]23)cc1
• InChI: InChI=1S/C28H20ClNO5/c1-14-10-12-16(13-11-14)23-21-22(27(34)30(26(21)33)20-9-5-8-19(29)15(20)2)28(35-23)24(31)17-6-3-4-7-18(17)25(28)32/h3-13,21-23H,1-2H3/t21-,22-,23-/m1/s1
• InChIKey: HCLXKQQBAXTDEU-DNVJHFABSA-N
• XLogP: 4.65
• TPSA: 80.75 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 2
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	485.92
LogP ≤ 5	4.65
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,3aS,6aR)-5-(3-chloro-2-methylphenyl)-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 (1S,3aS,6aR)-5-(3-chloro-2-methylphenyl)-1-(4-methylphenyl)spiro[3a,6a-dihydro-1H-furo[3,4-c]pyrrole-3,2'-indene]-1',3',4,6-tetrone (CID 1110670) is (1S,3aS,6aR)-5-(3-chloro-2-methylphenyl)-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 (1S,3aS,6aR)-5-(3-chloro-2-methylphenyl)-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 (1S,3aS,6aR)-5-(3-chloro-2-methylphenyl)-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(c4cccc(Cl)c4C)C(=O)[C@@H]23)cc1.

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

The InChIKey is HCLXKQQBAXTDEU-DNVJHFABSA-N. The full InChI is InChI=1S/C28H20ClNO5/c1-14-10-12-16(13-11-14)23-21-22(27(34)30(26(21)33)20-9-5-8-19(29)15(20)2)28(35-23)24(31)17-6-3-4-7-18(17)25(28)32/h3-13,21-23H,1-2H3/t21-,22-,23-/m1/s1.

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

(1S,3aS,6aR)-5-(3-chloro-2-methylphenyl)-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 485.92 g/mol, XLogP of 4.65, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,3aS,6aR)-5-(3-chloro-2-methylphenyl)-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 1110670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).