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

C29H20ClNO7 — CID 7122320

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

ethyl 4-[(1S,3aR,6aR)-5-(2-chlorophenyl)-1',3',4,6-tetraoxospiro[3a,6a-dihydro-1H-furo[3,4-c]pyrrole-3,2'-indene]-1-yl]benzoate (PubChem CID 7122320) has the molecular formula C29H20ClNO7 and a molecular weight of 529.93 g/mol. Its IUPAC name is ethyl 4-[(1S,3aR,6aR)-5-(2-chlorophenyl)-1',3',4,6-tetraoxospiro[3a,6a-dihydro-1H-furo[3,4-c]pyrrole-3,2'-indene]-1-yl]benzoate.

Molecular Properties

• Compound Name: ethyl 4-[(1S,3aR,6aR)-5-(2-chlorophenyl)-1',3',4,6-tetraoxospiro[3a,6a-dihydro-1H-furo[3,4-c]pyrrole-3,2'-indene]-1-yl]benzoate
• PubChem CID: 7122320
• Molecular Formula: C29H20ClNO7
• Molecular Weight: 529.93 g/mol
• Exact Mass: 529.09
• IUPAC Name: ethyl 4-[(1S,3aR,6aR)-5-(2-chlorophenyl)-1',3',4,6-tetraoxospiro[3a,6a-dihydro-1H-furo[3,4-c]pyrrole-3,2'-indene]-1-yl]benzoate
• SMILES: CCOC(=O)c1ccc([C@H]2OC3(C(=O)c4ccccc4C3=O)[C@@H]3C(=O)N(c4ccccc4Cl)C(=O)[C@@H]23)cc1
• InChI: InChI=1S/C29H20ClNO7/c1-2-37-28(36)16-13-11-15(12-14-16)23-21-22(27(35)31(26(21)34)20-10-6-5-9-19(20)30)29(38-23)24(32)17-7-3-4-8-18(17)25(29)33/h3-14,21-23H,2H2,1H3/t21-,22+,23-/m1/s1
• InChIKey: QEPAUKLNPDFOAU-XPWALMASSA-N
• XLogP: 4.21
• TPSA: 107.05 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	529.93
LogP ≤ 5	4.21
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-[(1S,3aR,6aR)-5-(2-chlorophenyl)-1',3',4,6-tetraoxospiro[3a,6a-dihydro-1H-furo[3,4-c]pyrrole-3,2'-indene]-1-yl]benzoate?

The IUPAC name of ethyl 4-[(1S,3aR,6aR)-5-(2-chlorophenyl)-1',3',4,6-tetraoxospiro[3a,6a-dihydro-1H-furo[3,4-c]pyrrole-3,2'-indene]-1-yl]benzoate (CID 7122320) is ethyl 4-[(1S,3aR,6aR)-5-(2-chlorophenyl)-1',3',4,6-tetraoxospiro[3a,6a-dihydro-1H-furo[3,4-c]pyrrole-3,2'-indene]-1-yl]benzoate.

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

The canonical SMILES for ethyl 4-[(1S,3aR,6aR)-5-(2-chlorophenyl)-1',3',4,6-tetraoxospiro[3a,6a-dihydro-1H-furo[3,4-c]pyrrole-3,2'-indene]-1-yl]benzoate is CCOC(=O)c1ccc([C@H]2OC3(C(=O)c4ccccc4C3=O)[C@@H]3C(=O)N(c4ccccc4Cl)C(=O)[C@@H]23)cc1.

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

The InChIKey is QEPAUKLNPDFOAU-XPWALMASSA-N. The full InChI is InChI=1S/C29H20ClNO7/c1-2-37-28(36)16-13-11-15(12-14-16)23-21-22(27(35)31(26(21)34)20-10-6-5-9-19(20)30)29(38-23)24(32)17-7-3-4-8-18(17)25(29)33/h3-14,21-23H,2H2,1H3/t21-,22+,23-/m1/s1.

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

ethyl 4-[(1S,3aR,6aR)-5-(2-chlorophenyl)-1',3',4,6-tetraoxospiro[3a,6a-dihydro-1H-furo[3,4-c]pyrrole-3,2'-indene]-1-yl]benzoate has a molecular weight of 529.93 g/mol, XLogP of 4.21, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 4-[(1S,3aR,6aR)-5-(2-chlorophenyl)-1',3',4,6-tetraoxospiro[3a,6a-dihydro-1H-furo[3,4-c]pyrrole-3,2'-indene]-1-yl]benzoate is sourced from PubChem (CID 7122320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).