ethyl 4-[(1R,3aS,6aS)-1-(2,3-dichlorophenyl)-1',3',4,6-tetraoxospiro[3a,6a-dihydro-1H-furo[3,4-c]pyrrole-3,2'-indene]-5-yl]benzoate

C29H19Cl2NO7 — CID 7114190

About ethyl 4-[(1R,3aS,6aS)-1-(2,3-dichlorophenyl)-1',3',4,6-tetraoxospiro[3a,6a-dihydro-1H-furo[3,4-c]pyrrole-3,2'-indene]-5-yl]benzoate

ethyl 4-[(1R,3aS,6aS)-1-(2,3-dichlorophenyl)-1',3',4,6-tetraoxospiro[3a,6a-dihydro-1H-furo[3,4-c]pyrrole-3,2'-indene]-5-yl]benzoate (PubChem CID 7114190) has the molecular formula C29H19Cl2NO7 and a molecular weight of 564.38 g/mol. Its IUPAC name is ethyl 4-[(1R,3aS,6aS)-1-(2,3-dichlorophenyl)-1',3',4,6-tetraoxospiro[3a,6a-dihydro-1H-furo[3,4-c]pyrrole-3,2'-indene]-5-yl]benzoate.

Molecular Properties

• Compound Name: ethyl 4-[(1R,3aS,6aS)-1-(2,3-dichlorophenyl)-1',3',4,6-tetraoxospiro[3a,6a-dihydro-1H-furo[3,4-c]pyrrole-3,2'-indene]-5-yl]benzoate
• PubChem CID: 7114190
• Molecular Formula: C29H19Cl2NO7
• Molecular Weight: 564.38 g/mol
• Exact Mass: 563.05
• IUPAC Name: ethyl 4-[(1R,3aS,6aS)-1-(2,3-dichlorophenyl)-1',3',4,6-tetraoxospiro[3a,6a-dihydro-1H-furo[3,4-c]pyrrole-3,2'-indene]-5-yl]benzoate
• SMILES: CCOC(=O)c1ccc(N2C(=O)[C@@H]3[C@H](c4cccc(Cl)c4Cl)OC4(C(=O)c5ccccc5C4=O)[C@H]3C2=O)cc1
• InChI: InChI=1S/C29H19Cl2NO7/c1-2-38-28(37)14-10-12-15(13-11-14)32-26(35)20-21(27(32)36)29(24(33)16-6-3-4-7-17(16)25(29)34)39-23(20)18-8-5-9-19(30)22(18)31/h3-13,20-21,23H,2H2,1H3/t20-,21+,23-/m0/s1
• InChIKey: BNEGXOKJAOSICZ-XJUOHMSHSA-N
• XLogP: 4.87
• TPSA: 107.05 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	564.38
LogP ≤ 5	4.87
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': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[(1R,3aS,6aS)-1-(2,3-dichlorophenyl)-1',3',4,6-tetraoxospiro[3a,6a-dihydro-1H-furo[3,4-c]pyrrole-3,2'-indene]-5-yl]benzoate?

The IUPAC name of ethyl 4-[(1R,3aS,6aS)-1-(2,3-dichlorophenyl)-1',3',4,6-tetraoxospiro[3a,6a-dihydro-1H-furo[3,4-c]pyrrole-3,2'-indene]-5-yl]benzoate (CID 7114190) is ethyl 4-[(1R,3aS,6aS)-1-(2,3-dichlorophenyl)-1',3',4,6-tetraoxospiro[3a,6a-dihydro-1H-furo[3,4-c]pyrrole-3,2'-indene]-5-yl]benzoate.

What is the SMILES notation for ethyl 4-[(1R,3aS,6aS)-1-(2,3-dichlorophenyl)-1',3',4,6-tetraoxospiro[3a,6a-dihydro-1H-furo[3,4-c]pyrrole-3,2'-indene]-5-yl]benzoate?

The canonical SMILES for ethyl 4-[(1R,3aS,6aS)-1-(2,3-dichlorophenyl)-1',3',4,6-tetraoxospiro[3a,6a-dihydro-1H-furo[3,4-c]pyrrole-3,2'-indene]-5-yl]benzoate is CCOC(=O)c1ccc(N2C(=O)[C@@H]3[C@H](c4cccc(Cl)c4Cl)OC4(C(=O)c5ccccc5C4=O)[C@H]3C2=O)cc1.

What is the InChIKey of ethyl 4-[(1R,3aS,6aS)-1-(2,3-dichlorophenyl)-1',3',4,6-tetraoxospiro[3a,6a-dihydro-1H-furo[3,4-c]pyrrole-3,2'-indene]-5-yl]benzoate?

The InChIKey is BNEGXOKJAOSICZ-XJUOHMSHSA-N. The full InChI is InChI=1S/C29H19Cl2NO7/c1-2-38-28(37)14-10-12-15(13-11-14)32-26(35)20-21(27(32)36)29(24(33)16-6-3-4-7-17(16)25(29)34)39-23(20)18-8-5-9-19(30)22(18)31/h3-13,20-21,23H,2H2,1H3/t20-,21+,23-/m0/s1.

What are the key properties of ethyl 4-[(1R,3aS,6aS)-1-(2,3-dichlorophenyl)-1',3',4,6-tetraoxospiro[3a,6a-dihydro-1H-furo[3,4-c]pyrrole-3,2'-indene]-5-yl]benzoate?

ethyl 4-[(1R,3aS,6aS)-1-(2,3-dichlorophenyl)-1',3',4,6-tetraoxospiro[3a,6a-dihydro-1H-furo[3,4-c]pyrrole-3,2'-indene]-5-yl]benzoate has a molecular weight of 564.38 g/mol, XLogP of 4.87, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 4-[(1R,3aS,6aS)-1-(2,3-dichlorophenyl)-1',3',4,6-tetraoxospiro[3a,6a-dihydro-1H-furo[3,4-c]pyrrole-3,2'-indene]-5-yl]benzoate is sourced from PubChem (CID 7114190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).