(1R,3aR,6aR)-1-(4-bromophenyl)-5-(3,5-dimethylphenyl)spiro[3a,6a-dihydro-1H-furo[3,4-c]pyrrole-3,2'-indene]-1',3',4,6-tetrone

C28H20BrNO5 — CID 11946513

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

(1R,3aR,6aR)-1-(4-bromophenyl)-5-(3,5-dimethylphenyl)spiro[3a,6a-dihydro-1H-furo[3,4-c]pyrrole-3,2'-indene]-1',3',4,6-tetrone (PubChem CID 11946513) has the molecular formula C28H20BrNO5 and a molecular weight of 530.37 g/mol. Its IUPAC name is (1R,3aR,6aR)-1-(4-bromophenyl)-5-(3,5-dimethylphenyl)spiro[3a,6a-dihydro-1H-furo[3,4-c]pyrrole-3,2'-indene]-1',3',4,6-tetrone.

Molecular Properties

• Compound Name: (1R,3aR,6aR)-1-(4-bromophenyl)-5-(3,5-dimethylphenyl)spiro[3a,6a-dihydro-1H-furo[3,4-c]pyrrole-3,2'-indene]-1',3',4,6-tetrone
• PubChem CID: 11946513
• Molecular Formula: C28H20BrNO5
• Molecular Weight: 530.37 g/mol
• Exact Mass: 529.05
• IUPAC Name: (1R,3aR,6aR)-1-(4-bromophenyl)-5-(3,5-dimethylphenyl)spiro[3a,6a-dihydro-1H-furo[3,4-c]pyrrole-3,2'-indene]-1',3',4,6-tetrone
• SMILES: Cc1cc(C)cc(N2C(=O)[C@@H]3[C@@H](C2=O)C2(O[C@H]3c3ccc(Br)cc3)C(=O)c3ccccc3C2=O)c1
• InChI: InChI=1S/C28H20BrNO5/c1-14-11-15(2)13-18(12-14)30-26(33)21-22(27(30)34)28(35-23(21)16-7-9-17(29)10-8-16)24(31)19-5-3-4-6-20(19)25(28)32/h3-13,21-23H,1-2H3/t21-,22+,23+/m1/s1
• InChIKey: OIZCASAOMXEDTK-VJBWXMMDSA-N
• XLogP: 4.76
• TPSA: 80.75 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 2
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	530.37
LogP ≤ 5	4.76
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 (1R,3aR,6aR)-1-(4-bromophenyl)-5-(3,5-dimethylphenyl)spiro[3a,6a-dihydro-1H-furo[3,4-c]pyrrole-3,2'-indene]-1',3',4,6-tetrone?

The IUPAC name of (1R,3aR,6aR)-1-(4-bromophenyl)-5-(3,5-dimethylphenyl)spiro[3a,6a-dihydro-1H-furo[3,4-c]pyrrole-3,2'-indene]-1',3',4,6-tetrone (CID 11946513) is (1R,3aR,6aR)-1-(4-bromophenyl)-5-(3,5-dimethylphenyl)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,3aR,6aR)-1-(4-bromophenyl)-5-(3,5-dimethylphenyl)spiro[3a,6a-dihydro-1H-furo[3,4-c]pyrrole-3,2'-indene]-1',3',4,6-tetrone?

The canonical SMILES for (1R,3aR,6aR)-1-(4-bromophenyl)-5-(3,5-dimethylphenyl)spiro[3a,6a-dihydro-1H-furo[3,4-c]pyrrole-3,2'-indene]-1',3',4,6-tetrone is Cc1cc(C)cc(N2C(=O)[C@@H]3[C@@H](C2=O)C2(O[C@H]3c3ccc(Br)cc3)C(=O)c3ccccc3C2=O)c1.

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

The InChIKey is OIZCASAOMXEDTK-VJBWXMMDSA-N. The full InChI is InChI=1S/C28H20BrNO5/c1-14-11-15(2)13-18(12-14)30-26(33)21-22(27(30)34)28(35-23(21)16-7-9-17(29)10-8-16)24(31)19-5-3-4-6-20(19)25(28)32/h3-13,21-23H,1-2H3/t21-,22+,23+/m1/s1.

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

(1R,3aR,6aR)-1-(4-bromophenyl)-5-(3,5-dimethylphenyl)spiro[3a,6a-dihydro-1H-furo[3,4-c]pyrrole-3,2'-indene]-1',3',4,6-tetrone has a molecular weight of 530.37 g/mol, XLogP of 4.76, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,3aR,6aR)-1-(4-bromophenyl)-5-(3,5-dimethylphenyl)spiro[3a,6a-dihydro-1H-furo[3,4-c]pyrrole-3,2'-indene]-1',3',4,6-tetrone is sourced from PubChem (CID 11946513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).