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

C28H18F3NO5 — CID 6550300

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

(1S,3aR,6aS)-1-(4-methylphenyl)-5-[4-(trifluoromethyl)phenyl]spiro[3a,6a-dihydro-1H-furo[3,4-c]pyrrole-3,2'-indene]-1',3',4,6-tetrone (PubChem CID 6550300) has the molecular formula C28H18F3NO5 and a molecular weight of 505.45 g/mol. Its IUPAC name is (1S,3aR,6aS)-1-(4-methylphenyl)-5-[4-(trifluoromethyl)phenyl]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-(4-methylphenyl)-5-[4-(trifluoromethyl)phenyl]spiro[3a,6a-dihydro-1H-furo[3,4-c]pyrrole-3,2'-indene]-1',3',4,6-tetrone
• PubChem CID: 6550300
• Molecular Formula: C28H18F3NO5
• Molecular Weight: 505.45 g/mol
• Exact Mass: 505.11
• IUPAC Name: (1S,3aR,6aS)-1-(4-methylphenyl)-5-[4-(trifluoromethyl)phenyl]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(c4ccc(C(F)(F)F)cc4)C(=O)[C@H]23)cc1
• InChI: InChI=1S/C28H18F3NO5/c1-14-6-8-15(9-7-14)22-20-21(27(37-22)23(33)18-4-2-3-5-19(18)24(27)34)26(36)32(25(20)35)17-12-10-16(11-13-17)28(29,30)31/h2-13,20-22H,1H3/t20-,21-,22+/m0/s1
• InChIKey: XEVKEAOOTIRCCP-FDFHNCONSA-N
• XLogP: 4.71
• TPSA: 80.75 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 2
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	505.45
LogP ≤ 5	4.71
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,3aR,6aS)-1-(4-methylphenyl)-5-[4-(trifluoromethyl)phenyl]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-(4-methylphenyl)-5-[4-(trifluoromethyl)phenyl]spiro[3a,6a-dihydro-1H-furo[3,4-c]pyrrole-3,2'-indene]-1',3',4,6-tetrone (CID 6550300) is (1S,3aR,6aS)-1-(4-methylphenyl)-5-[4-(trifluoromethyl)phenyl]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-(4-methylphenyl)-5-[4-(trifluoromethyl)phenyl]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-(4-methylphenyl)-5-[4-(trifluoromethyl)phenyl]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(c4ccc(C(F)(F)F)cc4)C(=O)[C@H]23)cc1.

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

The InChIKey is XEVKEAOOTIRCCP-FDFHNCONSA-N. The full InChI is InChI=1S/C28H18F3NO5/c1-14-6-8-15(9-7-14)22-20-21(27(37-22)23(33)18-4-2-3-5-19(18)24(27)34)26(36)32(25(20)35)17-12-10-16(11-13-17)28(29,30)31/h2-13,20-22H,1H3/t20-,21-,22+/m0/s1.

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

(1S,3aR,6aS)-1-(4-methylphenyl)-5-[4-(trifluoromethyl)phenyl]spiro[3a,6a-dihydro-1H-furo[3,4-c]pyrrole-3,2'-indene]-1',3',4,6-tetrone has a molecular weight of 505.45 g/mol, XLogP of 4.71, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,3aR,6aS)-1-(4-methylphenyl)-5-[4-(trifluoromethyl)phenyl]spiro[3a,6a-dihydro-1H-furo[3,4-c]pyrrole-3,2'-indene]-1',3',4,6-tetrone is sourced from PubChem (CID 6550300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).