8-(3-chlorophenyl)-2-cyclohexyl-6-[5-(hydroxymethyl)furan-2-yl]-6a-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone

C37H35ClN2O6 — CID 5071150

About 8-(3-chlorophenyl)-2-cyclohexyl-6-[5-(hydroxymethyl)furan-2-yl]-6a-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone

8-(3-chlorophenyl)-2-cyclohexyl-6-[5-(hydroxymethyl)furan-2-yl]-6a-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone (PubChem CID 5071150) has the molecular formula C37H35ClN2O6 and a molecular weight of 639.15 g/mol. Its IUPAC name is 8-(3-chlorophenyl)-2-cyclohexyl-6-[5-(hydroxymethyl)furan-2-yl]-6a-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone.

Molecular Properties

• Compound Name: 8-(3-chlorophenyl)-2-cyclohexyl-6-[5-(hydroxymethyl)furan-2-yl]-6a-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone
• PubChem CID: 5071150
• Molecular Formula: C37H35ClN2O6
• Molecular Weight: 639.15 g/mol
• Exact Mass: 638.22
• IUPAC Name: 8-(3-chlorophenyl)-2-cyclohexyl-6-[5-(hydroxymethyl)furan-2-yl]-6a-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone
• SMILES: O=C1C2CC3C(=CCC4C(=O)N(C5CCCCC5)C(=O)C43)C(c3ccc(CO)o3)C2(c2ccccc2)C(=O)N1c1cccc(Cl)c1
• InChI: InChI=1S/C37H35ClN2O6/c38-22-10-7-13-24(18-22)40-34(43)29-19-28-26(15-16-27-31(28)35(44)39(33(27)42)23-11-5-2-6-12-23)32(30-17-14-25(20-41)46-30)37(29,36(40)45)21-8-3-1-4-9-21/h1,3-4,7-10,13-15,17-18,23,27-29,31-32,41H,2,5-6,11-12,16,19-20H2
• InChIKey: ZAVCYIIKZWHYBH-UHFFFAOYSA-N
• XLogP: 5.92
• TPSA: 108.13 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	639.15
LogP ≤ 5	5.92
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

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 8-(3-chlorophenyl)-2-cyclohexyl-6-[5-(hydroxymethyl)furan-2-yl]-6a-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone?

The IUPAC name of 8-(3-chlorophenyl)-2-cyclohexyl-6-[5-(hydroxymethyl)furan-2-yl]-6a-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone (CID 5071150) is 8-(3-chlorophenyl)-2-cyclohexyl-6-[5-(hydroxymethyl)furan-2-yl]-6a-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone.

What is the SMILES notation for 8-(3-chlorophenyl)-2-cyclohexyl-6-[5-(hydroxymethyl)furan-2-yl]-6a-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone?

The canonical SMILES for 8-(3-chlorophenyl)-2-cyclohexyl-6-[5-(hydroxymethyl)furan-2-yl]-6a-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone is O=C1C2CC3C(=CCC4C(=O)N(C5CCCCC5)C(=O)C43)C(c3ccc(CO)o3)C2(c2ccccc2)C(=O)N1c1cccc(Cl)c1.

What is the InChIKey of 8-(3-chlorophenyl)-2-cyclohexyl-6-[5-(hydroxymethyl)furan-2-yl]-6a-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone?

The InChIKey is ZAVCYIIKZWHYBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H35ClN2O6/c38-22-10-7-13-24(18-22)40-34(43)29-19-28-26(15-16-27-31(28)35(44)39(33(27)42)23-11-5-2-6-12-23)32(30-17-14-25(20-41)46-30)37(29,36(40)45)21-8-3-1-4-9-21/h1,3-4,7-10,13-15,17-18,23,27-29,31-32,41H,2,5-6,11-12,16,19-20H2.

What are the key properties of 8-(3-chlorophenyl)-2-cyclohexyl-6-[5-(hydroxymethyl)furan-2-yl]-6a-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone?

8-(3-chlorophenyl)-2-cyclohexyl-6-[5-(hydroxymethyl)furan-2-yl]-6a-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone has a molecular weight of 639.15 g/mol, XLogP of 5.92, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 8-(3-chlorophenyl)-2-cyclohexyl-6-[5-(hydroxymethyl)furan-2-yl]-6a-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone is sourced from PubChem (CID 5071150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).