5-(1,3-benzodioxol-5-yl)-1-(4-ethylphenyl)spiro[3a,6a-dihydro-1H-furo[3,4-c]pyrrole-3,2'-indene]-1',3',4,6-tetrone

C29H21NO7 — CID 5146942

About 5-(1,3-benzodioxol-5-yl)-1-(4-ethylphenyl)spiro[3a,6a-dihydro-1H-furo[3,4-c]pyrrole-3,2'-indene]-1',3',4,6-tetrone

5-(1,3-benzodioxol-5-yl)-1-(4-ethylphenyl)spiro[3a,6a-dihydro-1H-furo[3,4-c]pyrrole-3,2'-indene]-1',3',4,6-tetrone (PubChem CID 5146942) has the molecular formula C29H21NO7 and a molecular weight of 495.49 g/mol. Its IUPAC name is 5-(1,3-benzodioxol-5-yl)-1-(4-ethylphenyl)spiro[3a,6a-dihydro-1H-furo[3,4-c]pyrrole-3,2'-indene]-1',3',4,6-tetrone.

Molecular Properties

• Compound Name: 5-(1,3-benzodioxol-5-yl)-1-(4-ethylphenyl)spiro[3a,6a-dihydro-1H-furo[3,4-c]pyrrole-3,2'-indene]-1',3',4,6-tetrone
• PubChem CID: 5146942
• Molecular Formula: C29H21NO7
• Molecular Weight: 495.49 g/mol
• Exact Mass: 495.13
• IUPAC Name: 5-(1,3-benzodioxol-5-yl)-1-(4-ethylphenyl)spiro[3a,6a-dihydro-1H-furo[3,4-c]pyrrole-3,2'-indene]-1',3',4,6-tetrone
• SMILES: CCc1ccc(C2OC3(C(=O)c4ccccc4C3=O)C3C(=O)N(c4ccc5c(c4)OCO5)C(=O)C23)cc1
• InChI: InChI=1S/C29H21NO7/c1-2-15-7-9-16(10-8-15)24-22-23(29(37-24)25(31)18-5-3-4-6-19(18)26(29)32)28(34)30(27(22)33)17-11-12-20-21(13-17)36-14-35-20/h3-13,22-24H,2,14H2,1H3
• InChIKey: YELSCWIASXMNBH-UHFFFAOYSA-N
• XLogP: 3.67
• TPSA: 99.21 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 3
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	495.49
LogP ≤ 5	3.67
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 5-(1,3-benzodioxol-5-yl)-1-(4-ethylphenyl)spiro[3a,6a-dihydro-1H-furo[3,4-c]pyrrole-3,2'-indene]-1',3',4,6-tetrone?

The IUPAC name of 5-(1,3-benzodioxol-5-yl)-1-(4-ethylphenyl)spiro[3a,6a-dihydro-1H-furo[3,4-c]pyrrole-3,2'-indene]-1',3',4,6-tetrone (CID 5146942) is 5-(1,3-benzodioxol-5-yl)-1-(4-ethylphenyl)spiro[3a,6a-dihydro-1H-furo[3,4-c]pyrrole-3,2'-indene]-1',3',4,6-tetrone.

What is the SMILES notation for 5-(1,3-benzodioxol-5-yl)-1-(4-ethylphenyl)spiro[3a,6a-dihydro-1H-furo[3,4-c]pyrrole-3,2'-indene]-1',3',4,6-tetrone?

The canonical SMILES for 5-(1,3-benzodioxol-5-yl)-1-(4-ethylphenyl)spiro[3a,6a-dihydro-1H-furo[3,4-c]pyrrole-3,2'-indene]-1',3',4,6-tetrone is CCc1ccc(C2OC3(C(=O)c4ccccc4C3=O)C3C(=O)N(c4ccc5c(c4)OCO5)C(=O)C23)cc1.

What is the InChIKey of 5-(1,3-benzodioxol-5-yl)-1-(4-ethylphenyl)spiro[3a,6a-dihydro-1H-furo[3,4-c]pyrrole-3,2'-indene]-1',3',4,6-tetrone?

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

What are the key properties of 5-(1,3-benzodioxol-5-yl)-1-(4-ethylphenyl)spiro[3a,6a-dihydro-1H-furo[3,4-c]pyrrole-3,2'-indene]-1',3',4,6-tetrone?

5-(1,3-benzodioxol-5-yl)-1-(4-ethylphenyl)spiro[3a,6a-dihydro-1H-furo[3,4-c]pyrrole-3,2'-indene]-1',3',4,6-tetrone has a molecular weight of 495.49 g/mol, XLogP of 3.67, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 5-(1,3-benzodioxol-5-yl)-1-(4-ethylphenyl)spiro[3a,6a-dihydro-1H-furo[3,4-c]pyrrole-3,2'-indene]-1',3',4,6-tetrone is sourced from PubChem (CID 5146942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).