6-(4-hydroxy-3-iodo-5-methoxyphenyl)-6a-methyl-8-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone

C28H25IN2O6 — CID 3342947

About 6-(4-hydroxy-3-iodo-5-methoxyphenyl)-6a-methyl-8-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone

6-(4-hydroxy-3-iodo-5-methoxyphenyl)-6a-methyl-8-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone (PubChem CID 3342947) has the molecular formula C28H25IN2O6 and a molecular weight of 612.42 g/mol. Its IUPAC name is 6-(4-hydroxy-3-iodo-5-methoxyphenyl)-6a-methyl-8-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone.

Molecular Properties

• Compound Name: 6-(4-hydroxy-3-iodo-5-methoxyphenyl)-6a-methyl-8-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone
• PubChem CID: 3342947
• Molecular Formula: C28H25IN2O6
• Molecular Weight: 612.42 g/mol
• Exact Mass: 612.08
• IUPAC Name: 6-(4-hydroxy-3-iodo-5-methoxyphenyl)-6a-methyl-8-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone
• SMILES: COc1cc(C2C3=CCC4C(=O)NC(=O)C4C3CC3C(=O)N(c4ccccc4)C(=O)C32C)cc(I)c1O
• InChI: InChI=1S/C28H25IN2O6/c1-28-18(26(35)31(27(28)36)14-6-4-3-5-7-14)12-17-15(8-9-16-21(17)25(34)30-24(16)33)22(28)13-10-19(29)23(32)20(11-13)37-2/h3-8,10-11,16-18,21-22,32H,9,12H2,1-2H3,(H,30,33,34)
• InChIKey: RNCUMMWIPZZXFX-UHFFFAOYSA-N
• XLogP: 3.52
• TPSA: 113.01 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 3
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	612.42
LogP ≤ 5	3.52
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 6-(4-hydroxy-3-iodo-5-methoxyphenyl)-6a-methyl-8-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone?

The IUPAC name of 6-(4-hydroxy-3-iodo-5-methoxyphenyl)-6a-methyl-8-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone (CID 3342947) is 6-(4-hydroxy-3-iodo-5-methoxyphenyl)-6a-methyl-8-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 6-(4-hydroxy-3-iodo-5-methoxyphenyl)-6a-methyl-8-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone?

The canonical SMILES for 6-(4-hydroxy-3-iodo-5-methoxyphenyl)-6a-methyl-8-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone is COc1cc(C2C3=CCC4C(=O)NC(=O)C4C3CC3C(=O)N(c4ccccc4)C(=O)C32C)cc(I)c1O.

What is the InChIKey of 6-(4-hydroxy-3-iodo-5-methoxyphenyl)-6a-methyl-8-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone?

The InChIKey is RNCUMMWIPZZXFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H25IN2O6/c1-28-18(26(35)31(27(28)36)14-6-4-3-5-7-14)12-17-15(8-9-16-21(17)25(34)30-24(16)33)22(28)13-10-19(29)23(32)20(11-13)37-2/h3-8,10-11,16-18,21-22,32H,9,12H2,1-2H3,(H,30,33,34).

What are the key properties of 6-(4-hydroxy-3-iodo-5-methoxyphenyl)-6a-methyl-8-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone?

6-(4-hydroxy-3-iodo-5-methoxyphenyl)-6a-methyl-8-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone has a molecular weight of 612.42 g/mol, XLogP of 3.52, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 6-(4-hydroxy-3-iodo-5-methoxyphenyl)-6a-methyl-8-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone is sourced from PubChem (CID 3342947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).