6-(5-bromo-2-hydroxy-3-methoxyphenyl)-2-hydroxy-6a-methyl-8-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone

C28H25BrN2O7 — CID 4053013

About 6-(5-bromo-2-hydroxy-3-methoxyphenyl)-2-hydroxy-6a-methyl-8-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone

6-(5-bromo-2-hydroxy-3-methoxyphenyl)-2-hydroxy-6a-methyl-8-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone (PubChem CID 4053013) has the molecular formula C28H25BrN2O7 and a molecular weight of 581.42 g/mol. Its IUPAC name is 6-(5-bromo-2-hydroxy-3-methoxyphenyl)-2-hydroxy-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-(5-bromo-2-hydroxy-3-methoxyphenyl)-2-hydroxy-6a-methyl-8-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone
• PubChem CID: 4053013
• Molecular Formula: C28H25BrN2O7
• Molecular Weight: 581.42 g/mol
• Exact Mass: 580.08
• IUPAC Name: 6-(5-bromo-2-hydroxy-3-methoxyphenyl)-2-hydroxy-6a-methyl-8-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone
• SMILES: COc1cc(Br)cc(C2C3=CCC4C(=O)N(O)C(=O)C4C3CC3C(=O)N(c4ccccc4)C(=O)C32C)c1O
• InChI: InChI=1S/C28H25BrN2O7/c1-28-19(25(34)30(27(28)36)14-6-4-3-5-7-14)12-17-15(8-9-16-21(17)26(35)31(37)24(16)33)22(28)18-10-13(29)11-20(38-2)23(18)32/h3-8,10-11,16-17,19,21-22,32,37H,9,12H2,1-2H3
• InChIKey: RMRONTFINMPKHS-UHFFFAOYSA-N
• XLogP: 3.78
• TPSA: 124.45 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 3
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	581.42
LogP ≤ 5	3.78
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'hydroxamic_acid', '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-(5-bromo-2-hydroxy-3-methoxyphenyl)-2-hydroxy-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-(5-bromo-2-hydroxy-3-methoxyphenyl)-2-hydroxy-6a-methyl-8-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone (CID 4053013) is 6-(5-bromo-2-hydroxy-3-methoxyphenyl)-2-hydroxy-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-(5-bromo-2-hydroxy-3-methoxyphenyl)-2-hydroxy-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-(5-bromo-2-hydroxy-3-methoxyphenyl)-2-hydroxy-6a-methyl-8-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone is COc1cc(Br)cc(C2C3=CCC4C(=O)N(O)C(=O)C4C3CC3C(=O)N(c4ccccc4)C(=O)C32C)c1O.

What is the InChIKey of 6-(5-bromo-2-hydroxy-3-methoxyphenyl)-2-hydroxy-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 RMRONTFINMPKHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H25BrN2O7/c1-28-19(25(34)30(27(28)36)14-6-4-3-5-7-14)12-17-15(8-9-16-21(17)26(35)31(37)24(16)33)22(28)18-10-13(29)11-20(38-2)23(18)32/h3-8,10-11,16-17,19,21-22,32,37H,9,12H2,1-2H3.

What are the key properties of 6-(5-bromo-2-hydroxy-3-methoxyphenyl)-2-hydroxy-6a-methyl-8-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone?

6-(5-bromo-2-hydroxy-3-methoxyphenyl)-2-hydroxy-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 581.42 g/mol, XLogP of 3.78, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 6-(5-bromo-2-hydroxy-3-methoxyphenyl)-2-hydroxy-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 4053013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).