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

C27H18N2O7 — CID 98160502

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

(1R,3aR,6aR)-1-(2-methylphenyl)-5-(4-nitrophenyl)spiro[3a,6a-dihydro-1H-furo[3,4-c]pyrrole-3,2'-indene]-1',3',4,6-tetrone (PubChem CID 98160502) has the molecular formula C27H18N2O7 and a molecular weight of 482.45 g/mol. Its IUPAC name is (1R,3aR,6aR)-1-(2-methylphenyl)-5-(4-nitrophenyl)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-(2-methylphenyl)-5-(4-nitrophenyl)spiro[3a,6a-dihydro-1H-furo[3,4-c]pyrrole-3,2'-indene]-1',3',4,6-tetrone
• PubChem CID: 98160502
• Molecular Formula: C27H18N2O7
• Molecular Weight: 482.45 g/mol
• Exact Mass: 482.11
• IUPAC Name: (1R,3aR,6aR)-1-(2-methylphenyl)-5-(4-nitrophenyl)spiro[3a,6a-dihydro-1H-furo[3,4-c]pyrrole-3,2'-indene]-1',3',4,6-tetrone
• SMILES: Cc1ccccc1[C@@H]1OC2(C(=O)c3ccccc3C2=O)[C@@H]2C(=O)N(c3ccc([N+](=O)[O-])cc3)C(=O)[C@H]21
• InChI: InChI=1S/C27H18N2O7/c1-14-6-2-3-7-17(14)22-20-21(27(36-22)23(30)18-8-4-5-9-19(18)24(27)31)26(33)28(25(20)32)15-10-12-16(13-11-15)29(34)35/h2-13,20-22H,1H3/t20-,21+,22+/m1/s1
• InChIKey: PZTNURQIDVAMBH-FSSWDIPSSA-N
• XLogP: 3.60
• TPSA: 123.89 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 3
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	482.45
LogP ≤ 5	3.60
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

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 (1R,3aR,6aR)-1-(2-methylphenyl)-5-(4-nitrophenyl)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-(2-methylphenyl)-5-(4-nitrophenyl)spiro[3a,6a-dihydro-1H-furo[3,4-c]pyrrole-3,2'-indene]-1',3',4,6-tetrone (CID 98160502) is (1R,3aR,6aR)-1-(2-methylphenyl)-5-(4-nitrophenyl)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-(2-methylphenyl)-5-(4-nitrophenyl)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-(2-methylphenyl)-5-(4-nitrophenyl)spiro[3a,6a-dihydro-1H-furo[3,4-c]pyrrole-3,2'-indene]-1',3',4,6-tetrone is Cc1ccccc1[C@@H]1OC2(C(=O)c3ccccc3C2=O)[C@@H]2C(=O)N(c3ccc([N+](=O)[O-])cc3)C(=O)[C@H]21.

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

The InChIKey is PZTNURQIDVAMBH-FSSWDIPSSA-N. The full InChI is InChI=1S/C27H18N2O7/c1-14-6-2-3-7-17(14)22-20-21(27(36-22)23(30)18-8-4-5-9-19(18)24(27)31)26(33)28(25(20)32)15-10-12-16(13-11-15)29(34)35/h2-13,20-22H,1H3/t20-,21+,22+/m1/s1.

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

(1R,3aR,6aR)-1-(2-methylphenyl)-5-(4-nitrophenyl)spiro[3a,6a-dihydro-1H-furo[3,4-c]pyrrole-3,2'-indene]-1',3',4,6-tetrone has a molecular weight of 482.45 g/mol, XLogP of 3.60, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,3aR,6aR)-1-(2-methylphenyl)-5-(4-nitrophenyl)spiro[3a,6a-dihydro-1H-furo[3,4-c]pyrrole-3,2'-indene]-1',3',4,6-tetrone is sourced from PubChem (CID 98160502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).