6-(5-bromo-2-hydroxyphenyl)-2,8-ditert-butyl-3a,4,6,6a,9a,10,10a,10b-octahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone

C28H33BrN2O5 — CID 3450232

About 6-(5-bromo-2-hydroxyphenyl)-2,8-ditert-butyl-3a,4,6,6a,9a,10,10a,10b-octahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone

6-(5-bromo-2-hydroxyphenyl)-2,8-ditert-butyl-3a,4,6,6a,9a,10,10a,10b-octahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone (PubChem CID 3450232) has the molecular formula C28H33BrN2O5 and a molecular weight of 557.49 g/mol. Its IUPAC name is 6-(5-bromo-2-hydroxyphenyl)-2,8-ditert-butyl-3a,4,6,6a,9a,10,10a,10b-octahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone.

Molecular Properties

• Compound Name: 6-(5-bromo-2-hydroxyphenyl)-2,8-ditert-butyl-3a,4,6,6a,9a,10,10a,10b-octahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone
• PubChem CID: 3450232
• Molecular Formula: C28H33BrN2O5
• Molecular Weight: 557.49 g/mol
• Exact Mass: 556.16
• IUPAC Name: 6-(5-bromo-2-hydroxyphenyl)-2,8-ditert-butyl-3a,4,6,6a,9a,10,10a,10b-octahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone
• SMILES: CC(C)(C)N1C(=O)C2CC=C3C(CC4C(=O)N(C(C)(C)C)C(=O)C4C3c3cc(Br)ccc3O)C2C1=O
• InChI: InChI=1S/C28H33BrN2O5/c1-27(2,3)30-23(33)15-9-8-14-16(21(15)25(30)35)12-18-22(26(36)31(24(18)34)28(4,5)6)20(14)17-11-13(29)7-10-19(17)32/h7-8,10-11,15-16,18,20-22,32H,9,12H2,1-6H3
• InChIKey: FXNJOJIMCVIJJO-UHFFFAOYSA-N
• XLogP: 4.39
• TPSA: 94.99 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 1
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	557.49
LogP ≤ 5	4.39
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

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 6-(5-bromo-2-hydroxyphenyl)-2,8-ditert-butyl-3a,4,6,6a,9a,10,10a,10b-octahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone?

The IUPAC name of 6-(5-bromo-2-hydroxyphenyl)-2,8-ditert-butyl-3a,4,6,6a,9a,10,10a,10b-octahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone (CID 3450232) is 6-(5-bromo-2-hydroxyphenyl)-2,8-ditert-butyl-3a,4,6,6a,9a,10,10a,10b-octahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone.

What is the SMILES notation for 6-(5-bromo-2-hydroxyphenyl)-2,8-ditert-butyl-3a,4,6,6a,9a,10,10a,10b-octahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone?

The canonical SMILES for 6-(5-bromo-2-hydroxyphenyl)-2,8-ditert-butyl-3a,4,6,6a,9a,10,10a,10b-octahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone is CC(C)(C)N1C(=O)C2CC=C3C(CC4C(=O)N(C(C)(C)C)C(=O)C4C3c3cc(Br)ccc3O)C2C1=O.

What is the InChIKey of 6-(5-bromo-2-hydroxyphenyl)-2,8-ditert-butyl-3a,4,6,6a,9a,10,10a,10b-octahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone?

The InChIKey is FXNJOJIMCVIJJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33BrN2O5/c1-27(2,3)30-23(33)15-9-8-14-16(21(15)25(30)35)12-18-22(26(36)31(24(18)34)28(4,5)6)20(14)17-11-13(29)7-10-19(17)32/h7-8,10-11,15-16,18,20-22,32H,9,12H2,1-6H3.

What are the key properties of 6-(5-bromo-2-hydroxyphenyl)-2,8-ditert-butyl-3a,4,6,6a,9a,10,10a,10b-octahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone?

6-(5-bromo-2-hydroxyphenyl)-2,8-ditert-butyl-3a,4,6,6a,9a,10,10a,10b-octahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone has a molecular weight of 557.49 g/mol, XLogP of 4.39, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 6-(5-bromo-2-hydroxyphenyl)-2,8-ditert-butyl-3a,4,6,6a,9a,10,10a,10b-octahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone is sourced from PubChem (CID 3450232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).