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

C29H20FNO7 — CID 6967214

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

ethyl 4-[(1S,3aS,6aS)-1-(3-fluorophenyl)-1',3',4,6-tetraoxospiro[3a,6a-dihydro-1H-furo[3,4-c]pyrrole-3,2'-indene]-5-yl]benzoate (PubChem CID 6967214) has the molecular formula C29H20FNO7 and a molecular weight of 513.48 g/mol. Its IUPAC name is ethyl 4-[(1S,3aS,6aS)-1-(3-fluorophenyl)-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-[(1S,3aS,6aS)-1-(3-fluorophenyl)-1',3',4,6-tetraoxospiro[3a,6a-dihydro-1H-furo[3,4-c]pyrrole-3,2'-indene]-5-yl]benzoate
• PubChem CID: 6967214
• Molecular Formula: C29H20FNO7
• Molecular Weight: 513.48 g/mol
• Exact Mass: 513.12
• IUPAC Name: ethyl 4-[(1S,3aS,6aS)-1-(3-fluorophenyl)-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(F)c4)OC4(C(=O)c5ccccc5C4=O)[C@H]3C2=O)cc1
• InChI: InChI=1S/C29H20FNO7/c1-2-37-28(36)15-10-12-18(13-11-15)31-26(34)21-22(27(31)35)29(38-23(21)16-6-5-7-17(30)14-16)24(32)19-8-3-4-9-20(19)25(29)33/h3-14,21-23H,2H2,1H3/t21-,22+,23+/m0/s1
• InChIKey: SFAMNCNUVWXZQD-YTFSRNRJSA-N
• XLogP: 3.70
• 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	513.48
LogP ≤ 5	3.70
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,3aS,6aS)-1-(3-fluorophenyl)-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-[(1S,3aS,6aS)-1-(3-fluorophenyl)-1',3',4,6-tetraoxospiro[3a,6a-dihydro-1H-furo[3,4-c]pyrrole-3,2'-indene]-5-yl]benzoate (CID 6967214) is ethyl 4-[(1S,3aS,6aS)-1-(3-fluorophenyl)-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-[(1S,3aS,6aS)-1-(3-fluorophenyl)-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-[(1S,3aS,6aS)-1-(3-fluorophenyl)-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(F)c4)OC4(C(=O)c5ccccc5C4=O)[C@H]3C2=O)cc1.

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

The InChIKey is SFAMNCNUVWXZQD-YTFSRNRJSA-N. The full InChI is InChI=1S/C29H20FNO7/c1-2-37-28(36)15-10-12-18(13-11-15)31-26(34)21-22(27(31)35)29(38-23(21)16-6-5-7-17(30)14-16)24(32)19-8-3-4-9-20(19)25(29)33/h3-14,21-23H,2H2,1H3/t21-,22+,23+/m0/s1.

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

ethyl 4-[(1S,3aS,6aS)-1-(3-fluorophenyl)-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 513.48 g/mol, XLogP of 3.70, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 4-[(1S,3aS,6aS)-1-(3-fluorophenyl)-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 6967214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).