2-(4-acetylphenyl)-6-[5-(hydroxymethyl)furan-2-yl]-6a,9-diphenyl-4,6,10a,11,11a,11b-hexahydro-3aH-naphtho[6,7-e]isoindole-1,3,7,10-tetrone

C41H33NO7 — CID 5048970

About 2-(4-acetylphenyl)-6-[5-(hydroxymethyl)furan-2-yl]-6a,9-diphenyl-4,6,10a,11,11a,11b-hexahydro-3aH-naphtho[6,7-e]isoindole-1,3,7,10-tetrone

2-(4-acetylphenyl)-6-[5-(hydroxymethyl)furan-2-yl]-6a,9-diphenyl-4,6,10a,11,11a,11b-hexahydro-3aH-naphtho[6,7-e]isoindole-1,3,7,10-tetrone (PubChem CID 5048970) has the molecular formula C41H33NO7 and a molecular weight of 651.72 g/mol. Its IUPAC name is 2-(4-acetylphenyl)-6-[5-(hydroxymethyl)furan-2-yl]-6a,9-diphenyl-4,6,10a,11,11a,11b-hexahydro-3aH-naphtho[6,7-e]isoindole-1,3,7,10-tetrone.

Molecular Properties

• Compound Name: 2-(4-acetylphenyl)-6-[5-(hydroxymethyl)furan-2-yl]-6a,9-diphenyl-4,6,10a,11,11a,11b-hexahydro-3aH-naphtho[6,7-e]isoindole-1,3,7,10-tetrone
• PubChem CID: 5048970
• Molecular Formula: C41H33NO7
• Molecular Weight: 651.72 g/mol
• Exact Mass: 651.23
• IUPAC Name: 2-(4-acetylphenyl)-6-[5-(hydroxymethyl)furan-2-yl]-6a,9-diphenyl-4,6,10a,11,11a,11b-hexahydro-3aH-naphtho[6,7-e]isoindole-1,3,7,10-tetrone
• SMILES: CC(=O)c1ccc(N2C(=O)C3CC=C4C(CC5C(=O)C(c6ccccc6)=CC(=O)C5(c5ccccc5)C4c4ccc(CO)o4)C3C2=O)cc1
• InChI: InChI=1S/C41H33NO7/c1-23(44)24-12-14-27(15-13-24)42-39(47)30-18-17-29-32(36(30)40(42)48)20-33-38(46)31(25-8-4-2-5-9-25)21-35(45)41(33,26-10-6-3-7-11-26)37(29)34-19-16-28(22-43)49-34/h2-17,19,21,30,32-33,36-37,43H,18,20,22H2,1H3
• InChIKey: ZIMHZDWALNHTLI-UHFFFAOYSA-N
• XLogP: 6.00
• TPSA: 121.96 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	651.72
LogP ≤ 5	6.00
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-(4-acetylphenyl)-6-[5-(hydroxymethyl)furan-2-yl]-6a,9-diphenyl-4,6,10a,11,11a,11b-hexahydro-3aH-naphtho[6,7-e]isoindole-1,3,7,10-tetrone?

The IUPAC name of 2-(4-acetylphenyl)-6-[5-(hydroxymethyl)furan-2-yl]-6a,9-diphenyl-4,6,10a,11,11a,11b-hexahydro-3aH-naphtho[6,7-e]isoindole-1,3,7,10-tetrone (CID 5048970) is 2-(4-acetylphenyl)-6-[5-(hydroxymethyl)furan-2-yl]-6a,9-diphenyl-4,6,10a,11,11a,11b-hexahydro-3aH-naphtho[6,7-e]isoindole-1,3,7,10-tetrone.

What is the SMILES notation for 2-(4-acetylphenyl)-6-[5-(hydroxymethyl)furan-2-yl]-6a,9-diphenyl-4,6,10a,11,11a,11b-hexahydro-3aH-naphtho[6,7-e]isoindole-1,3,7,10-tetrone?

The canonical SMILES for 2-(4-acetylphenyl)-6-[5-(hydroxymethyl)furan-2-yl]-6a,9-diphenyl-4,6,10a,11,11a,11b-hexahydro-3aH-naphtho[6,7-e]isoindole-1,3,7,10-tetrone is CC(=O)c1ccc(N2C(=O)C3CC=C4C(CC5C(=O)C(c6ccccc6)=CC(=O)C5(c5ccccc5)C4c4ccc(CO)o4)C3C2=O)cc1.

What is the InChIKey of 2-(4-acetylphenyl)-6-[5-(hydroxymethyl)furan-2-yl]-6a,9-diphenyl-4,6,10a,11,11a,11b-hexahydro-3aH-naphtho[6,7-e]isoindole-1,3,7,10-tetrone?

The InChIKey is ZIMHZDWALNHTLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H33NO7/c1-23(44)24-12-14-27(15-13-24)42-39(47)30-18-17-29-32(36(30)40(42)48)20-33-38(46)31(25-8-4-2-5-9-25)21-35(45)41(33,26-10-6-3-7-11-26)37(29)34-19-16-28(22-43)49-34/h2-17,19,21,30,32-33,36-37,43H,18,20,22H2,1H3.

What are the key properties of 2-(4-acetylphenyl)-6-[5-(hydroxymethyl)furan-2-yl]-6a,9-diphenyl-4,6,10a,11,11a,11b-hexahydro-3aH-naphtho[6,7-e]isoindole-1,3,7,10-tetrone?

2-(4-acetylphenyl)-6-[5-(hydroxymethyl)furan-2-yl]-6a,9-diphenyl-4,6,10a,11,11a,11b-hexahydro-3aH-naphtho[6,7-e]isoindole-1,3,7,10-tetrone has a molecular weight of 651.72 g/mol, XLogP of 6.00, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(4-acetylphenyl)-6-[5-(hydroxymethyl)furan-2-yl]-6a,9-diphenyl-4,6,10a,11,11a,11b-hexahydro-3aH-naphtho[6,7-e]isoindole-1,3,7,10-tetrone is sourced from PubChem (CID 5048970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).