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

C30H23NO7 — CID 6549294

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

ethyl 4-[(1S,3aR,6aR)-1-(4-methylphenyl)-1',3',4,6-tetraoxospiro[3a,6a-dihydro-1H-furo[3,4-c]pyrrole-3,2'-indene]-5-yl]benzoate (PubChem CID 6549294) has the molecular formula C30H23NO7 and a molecular weight of 509.51 g/mol. Its IUPAC name is ethyl 4-[(1S,3aR,6aR)-1-(4-methylphenyl)-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,3aR,6aR)-1-(4-methylphenyl)-1',3',4,6-tetraoxospiro[3a,6a-dihydro-1H-furo[3,4-c]pyrrole-3,2'-indene]-5-yl]benzoate
• PubChem CID: 6549294
• Molecular Formula: C30H23NO7
• Molecular Weight: 509.51 g/mol
• Exact Mass: 509.15
• IUPAC Name: ethyl 4-[(1S,3aR,6aR)-1-(4-methylphenyl)-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](c4ccc(C)cc4)OC4(C(=O)c5ccccc5C4=O)[C@@H]3C2=O)cc1
• InChI: InChI=1S/C30H23NO7/c1-3-37-29(36)18-12-14-19(15-13-18)31-27(34)22-23(28(31)35)30(38-24(22)17-10-8-16(2)9-11-17)25(32)20-6-4-5-7-21(20)26(30)33/h4-15,22-24H,3H2,1-2H3/t22-,23+,24-/m1/s1
• InChIKey: GSHJILBCVDCOQQ-TZRRMPRUSA-N
• XLogP: 3.87
• 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	509.51
LogP ≤ 5	3.87
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-[(1S,3aR,6aR)-1-(4-methylphenyl)-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,3aR,6aR)-1-(4-methylphenyl)-1',3',4,6-tetraoxospiro[3a,6a-dihydro-1H-furo[3,4-c]pyrrole-3,2'-indene]-5-yl]benzoate (CID 6549294) is ethyl 4-[(1S,3aR,6aR)-1-(4-methylphenyl)-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,3aR,6aR)-1-(4-methylphenyl)-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,3aR,6aR)-1-(4-methylphenyl)-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](c4ccc(C)cc4)OC4(C(=O)c5ccccc5C4=O)[C@@H]3C2=O)cc1.

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

The InChIKey is GSHJILBCVDCOQQ-TZRRMPRUSA-N. The full InChI is InChI=1S/C30H23NO7/c1-3-37-29(36)18-12-14-19(15-13-18)31-27(34)22-23(28(31)35)30(38-24(22)17-10-8-16(2)9-11-17)25(32)20-6-4-5-7-21(20)26(30)33/h4-15,22-24H,3H2,1-2H3/t22-,23+,24-/m1/s1.

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

ethyl 4-[(1S,3aR,6aR)-1-(4-methylphenyl)-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 509.51 g/mol, XLogP of 3.87, 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)-1-(4-methylphenyl)-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 6549294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).