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

C27H18BrNO6 — CID 11878301

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

(1S,3aR,6aS)-1-(3-bromophenyl)-5-(4-methoxyphenyl)spiro[3a,6a-dihydro-1H-furo[3,4-c]pyrrole-3,2'-indene]-1',3',4,6-tetrone (PubChem CID 11878301) has the molecular formula C27H18BrNO6 and a molecular weight of 532.35 g/mol. Its IUPAC name is (1S,3aR,6aS)-1-(3-bromophenyl)-5-(4-methoxyphenyl)spiro[3a,6a-dihydro-1H-furo[3,4-c]pyrrole-3,2'-indene]-1',3',4,6-tetrone.

Molecular Properties

• Compound Name: (1S,3aR,6aS)-1-(3-bromophenyl)-5-(4-methoxyphenyl)spiro[3a,6a-dihydro-1H-furo[3,4-c]pyrrole-3,2'-indene]-1',3',4,6-tetrone
• PubChem CID: 11878301
• Molecular Formula: C27H18BrNO6
• Molecular Weight: 532.35 g/mol
• Exact Mass: 531.03
• IUPAC Name: (1S,3aR,6aS)-1-(3-bromophenyl)-5-(4-methoxyphenyl)spiro[3a,6a-dihydro-1H-furo[3,4-c]pyrrole-3,2'-indene]-1',3',4,6-tetrone
• SMILES: COc1ccc(N2C(=O)[C@@H]3[C@@H](c4cccc(Br)c4)OC4(C(=O)c5ccccc5C4=O)[C@@H]3C2=O)cc1
• InChI: InChI=1S/C27H18BrNO6/c1-34-17-11-9-16(10-12-17)29-25(32)20-21(26(29)33)27(35-22(20)14-5-4-6-15(28)13-14)23(30)18-7-2-3-8-19(18)24(27)31/h2-13,20-22H,1H3/t20-,21-,22+/m0/s1
• InChIKey: UKTNVCORPVFHQM-FDFHNCONSA-N
• XLogP: 4.15
• TPSA: 89.98 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 3
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	532.35
LogP ≤ 5	4.15
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

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,6aS)-1-(3-bromophenyl)-5-(4-methoxyphenyl)spiro[3a,6a-dihydro-1H-furo[3,4-c]pyrrole-3,2'-indene]-1',3',4,6-tetrone?

The IUPAC name of (1S,3aR,6aS)-1-(3-bromophenyl)-5-(4-methoxyphenyl)spiro[3a,6a-dihydro-1H-furo[3,4-c]pyrrole-3,2'-indene]-1',3',4,6-tetrone (CID 11878301) is (1S,3aR,6aS)-1-(3-bromophenyl)-5-(4-methoxyphenyl)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,6aS)-1-(3-bromophenyl)-5-(4-methoxyphenyl)spiro[3a,6a-dihydro-1H-furo[3,4-c]pyrrole-3,2'-indene]-1',3',4,6-tetrone?

The canonical SMILES for (1S,3aR,6aS)-1-(3-bromophenyl)-5-(4-methoxyphenyl)spiro[3a,6a-dihydro-1H-furo[3,4-c]pyrrole-3,2'-indene]-1',3',4,6-tetrone is COc1ccc(N2C(=O)[C@@H]3[C@@H](c4cccc(Br)c4)OC4(C(=O)c5ccccc5C4=O)[C@@H]3C2=O)cc1.

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

The InChIKey is UKTNVCORPVFHQM-FDFHNCONSA-N. The full InChI is InChI=1S/C27H18BrNO6/c1-34-17-11-9-16(10-12-17)29-25(32)20-21(26(29)33)27(35-22(20)14-5-4-6-15(28)13-14)23(30)18-7-2-3-8-19(18)24(27)31/h2-13,20-22H,1H3/t20-,21-,22+/m0/s1.

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

(1S,3aR,6aS)-1-(3-bromophenyl)-5-(4-methoxyphenyl)spiro[3a,6a-dihydro-1H-furo[3,4-c]pyrrole-3,2'-indene]-1',3',4,6-tetrone has a molecular weight of 532.35 g/mol, XLogP of 4.15, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,3aR,6aS)-1-(3-bromophenyl)-5-(4-methoxyphenyl)spiro[3a,6a-dihydro-1H-furo[3,4-c]pyrrole-3,2'-indene]-1',3',4,6-tetrone is sourced from PubChem (CID 11878301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).