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

C28H20N2O8 — CID 98216392

About (1S,3aS,6aR)-5-(2-methoxy-4-nitrophenyl)-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-(2-methoxy-4-nitrophenyl)-1-(4-methylphenyl)spiro[3a,6a-dihydro-1H-furo[3,4-c]pyrrole-3,2'-indene]-1',3',4,6-tetrone (PubChem CID 98216392) has the molecular formula C28H20N2O8 and a molecular weight of 512.47 g/mol. Its IUPAC name is (1S,3aS,6aR)-5-(2-methoxy-4-nitrophenyl)-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-(2-methoxy-4-nitrophenyl)-1-(4-methylphenyl)spiro[3a,6a-dihydro-1H-furo[3,4-c]pyrrole-3,2'-indene]-1',3',4,6-tetrone
• PubChem CID: 98216392
• Molecular Formula: C28H20N2O8
• Molecular Weight: 512.47 g/mol
• Exact Mass: 512.12
• IUPAC Name: (1S,3aS,6aR)-5-(2-methoxy-4-nitrophenyl)-1-(4-methylphenyl)spiro[3a,6a-dihydro-1H-furo[3,4-c]pyrrole-3,2'-indene]-1',3',4,6-tetrone
• SMILES: COc1cc([N+](=O)[O-])ccc1N1C(=O)[C@H]2[C@@H](c3ccc(C)cc3)OC3(C(=O)c4ccccc4C3=O)[C@H]2C1=O
• InChI: InChI=1S/C28H20N2O8/c1-14-7-9-15(10-8-14)23-21-22(28(38-23)24(31)17-5-3-4-6-18(17)25(28)32)27(34)29(26(21)33)19-12-11-16(30(35)36)13-20(19)37-2/h3-13,21-23H,1-2H3/t21-,22-,23-/m1/s1
• InChIKey: SEINZSSVZMCFNK-DNVJHFABSA-N
• XLogP: 3.61
• TPSA: 133.12 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	512.47
LogP ≤ 5	3.61
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

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': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (1S,3aS,6aR)-5-(2-methoxy-4-nitrophenyl)-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-(2-methoxy-4-nitrophenyl)-1-(4-methylphenyl)spiro[3a,6a-dihydro-1H-furo[3,4-c]pyrrole-3,2'-indene]-1',3',4,6-tetrone (CID 98216392) is (1S,3aS,6aR)-5-(2-methoxy-4-nitrophenyl)-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-(2-methoxy-4-nitrophenyl)-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-(2-methoxy-4-nitrophenyl)-1-(4-methylphenyl)spiro[3a,6a-dihydro-1H-furo[3,4-c]pyrrole-3,2'-indene]-1',3',4,6-tetrone is COc1cc([N+](=O)[O-])ccc1N1C(=O)[C@H]2[C@@H](c3ccc(C)cc3)OC3(C(=O)c4ccccc4C3=O)[C@H]2C1=O.

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

The InChIKey is SEINZSSVZMCFNK-DNVJHFABSA-N. The full InChI is InChI=1S/C28H20N2O8/c1-14-7-9-15(10-8-14)23-21-22(28(38-23)24(31)17-5-3-4-6-18(17)25(28)32)27(34)29(26(21)33)19-12-11-16(30(35)36)13-20(19)37-2/h3-13,21-23H,1-2H3/t21-,22-,23-/m1/s1.

What are the key properties of (1S,3aS,6aR)-5-(2-methoxy-4-nitrophenyl)-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-(2-methoxy-4-nitrophenyl)-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 512.47 g/mol, XLogP of 3.61, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,3aS,6aR)-5-(2-methoxy-4-nitrophenyl)-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 98216392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).