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

C29H21NO7 — CID 92538675

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

ethyl 4-[(1R,3aR,6aS)-1',3',4,6-tetraoxo-1-phenylspiro[3a,6a-dihydro-1H-furo[3,4-c]pyrrole-3,2'-indene]-5-yl]benzoate (PubChem CID 92538675) has the molecular formula C29H21NO7 and a molecular weight of 495.49 g/mol. Its IUPAC name is ethyl 4-[(1R,3aR,6aS)-1',3',4,6-tetraoxo-1-phenylspiro[3a,6a-dihydro-1H-furo[3,4-c]pyrrole-3,2'-indene]-5-yl]benzoate.

Molecular Properties

• Compound Name: ethyl 4-[(1R,3aR,6aS)-1',3',4,6-tetraoxo-1-phenylspiro[3a,6a-dihydro-1H-furo[3,4-c]pyrrole-3,2'-indene]-5-yl]benzoate
• PubChem CID: 92538675
• Molecular Formula: C29H21NO7
• Molecular Weight: 495.49 g/mol
• Exact Mass: 495.13
• IUPAC Name: ethyl 4-[(1R,3aR,6aS)-1',3',4,6-tetraoxo-1-phenylspiro[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](C2=O)C2(O[C@H]3c3ccccc3)C(=O)c3ccccc3C2=O)cc1
• InChI: InChI=1S/C29H21NO7/c1-2-36-28(35)17-12-14-18(15-13-17)30-26(33)21-22(27(30)34)29(37-23(21)16-8-4-3-5-9-16)24(31)19-10-6-7-11-20(19)25(29)32/h3-15,21-23H,2H2,1H3/t21-,22-,23-/m0/s1
• InChIKey: MUTZECGPFVTAMP-VABKMULXSA-N
• XLogP: 3.56
• TPSA: 107.05 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	495.49
LogP ≤ 5	3.56
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,3aR,6aS)-1',3',4,6-tetraoxo-1-phenylspiro[3a,6a-dihydro-1H-furo[3,4-c]pyrrole-3,2'-indene]-5-yl]benzoate?

The IUPAC name of ethyl 4-[(1R,3aR,6aS)-1',3',4,6-tetraoxo-1-phenylspiro[3a,6a-dihydro-1H-furo[3,4-c]pyrrole-3,2'-indene]-5-yl]benzoate (CID 92538675) is ethyl 4-[(1R,3aR,6aS)-1',3',4,6-tetraoxo-1-phenylspiro[3a,6a-dihydro-1H-furo[3,4-c]pyrrole-3,2'-indene]-5-yl]benzoate.

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

The canonical SMILES for ethyl 4-[(1R,3aR,6aS)-1',3',4,6-tetraoxo-1-phenylspiro[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](C2=O)C2(O[C@H]3c3ccccc3)C(=O)c3ccccc3C2=O)cc1.

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

The InChIKey is MUTZECGPFVTAMP-VABKMULXSA-N. The full InChI is InChI=1S/C29H21NO7/c1-2-36-28(35)17-12-14-18(15-13-17)30-26(33)21-22(27(30)34)29(37-23(21)16-8-4-3-5-9-16)24(31)19-10-6-7-11-20(19)25(29)32/h3-15,21-23H,2H2,1H3/t21-,22-,23-/m0/s1.

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

ethyl 4-[(1R,3aR,6aS)-1',3',4,6-tetraoxo-1-phenylspiro[3a,6a-dihydro-1H-furo[3,4-c]pyrrole-3,2'-indene]-5-yl]benzoate has a molecular weight of 495.49 g/mol, XLogP of 3.56, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 4-[(1R,3aR,6aS)-1',3',4,6-tetraoxo-1-phenylspiro[3a,6a-dihydro-1H-furo[3,4-c]pyrrole-3,2'-indene]-5-yl]benzoate is sourced from PubChem (CID 92538675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).