6-(2,3-dibromo-4-hydroxy-5-methoxyphenyl)-2-hydroxy-9-methyl-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone

C24H19Br2NO7 — CID 3675631

About 6-(2,3-dibromo-4-hydroxy-5-methoxyphenyl)-2-hydroxy-9-methyl-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone

6-(2,3-dibromo-4-hydroxy-5-methoxyphenyl)-2-hydroxy-9-methyl-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone (PubChem CID 3675631) has the molecular formula C24H19Br2NO7 and a molecular weight of 593.22 g/mol. Its IUPAC name is 6-(2,3-dibromo-4-hydroxy-5-methoxyphenyl)-2-hydroxy-9-methyl-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone.

Molecular Properties

• Compound Name: 6-(2,3-dibromo-4-hydroxy-5-methoxyphenyl)-2-hydroxy-9-methyl-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone
• PubChem CID: 3675631
• Molecular Formula: C24H19Br2NO7
• Molecular Weight: 593.22 g/mol
• Exact Mass: 590.95
• IUPAC Name: 6-(2,3-dibromo-4-hydroxy-5-methoxyphenyl)-2-hydroxy-9-methyl-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone
• SMILES: COc1cc(C2C3=CCC4C(=O)N(O)C(=O)C4C3CC3=C2C(=O)C=C(C)C3=O)c(Br)c(Br)c1O
• InChI: InChI=1S/C24H19Br2NO7/c1-8-5-14(28)18-13(21(8)29)6-11-9(3-4-10-17(11)24(32)27(33)23(10)31)16(18)12-7-15(34-2)22(30)20(26)19(12)25/h3,5,7,10-11,16-17,30,33H,4,6H2,1-2H3
• InChIKey: OBJPNWMXIMSELX-UHFFFAOYSA-N
• XLogP: 3.74
• TPSA: 121.21 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 2
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	593.22
LogP ≤ 5	3.74
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'chinone_1', 'substructure': 'N/A'}, {'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-(2,3-dibromo-4-hydroxy-5-methoxyphenyl)-2-hydroxy-9-methyl-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone?

The IUPAC name of 6-(2,3-dibromo-4-hydroxy-5-methoxyphenyl)-2-hydroxy-9-methyl-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone (CID 3675631) is 6-(2,3-dibromo-4-hydroxy-5-methoxyphenyl)-2-hydroxy-9-methyl-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone.

What is the SMILES notation for 6-(2,3-dibromo-4-hydroxy-5-methoxyphenyl)-2-hydroxy-9-methyl-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone?

The canonical SMILES for 6-(2,3-dibromo-4-hydroxy-5-methoxyphenyl)-2-hydroxy-9-methyl-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone is COc1cc(C2C3=CCC4C(=O)N(O)C(=O)C4C3CC3=C2C(=O)C=C(C)C3=O)c(Br)c(Br)c1O.

What is the InChIKey of 6-(2,3-dibromo-4-hydroxy-5-methoxyphenyl)-2-hydroxy-9-methyl-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone?

The InChIKey is OBJPNWMXIMSELX-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19Br2NO7/c1-8-5-14(28)18-13(21(8)29)6-11-9(3-4-10-17(11)24(32)27(33)23(10)31)16(18)12-7-15(34-2)22(30)20(26)19(12)25/h3,5,7,10-11,16-17,30,33H,4,6H2,1-2H3.

What are the key properties of 6-(2,3-dibromo-4-hydroxy-5-methoxyphenyl)-2-hydroxy-9-methyl-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone?

6-(2,3-dibromo-4-hydroxy-5-methoxyphenyl)-2-hydroxy-9-methyl-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone has a molecular weight of 593.22 g/mol, XLogP of 3.74, 2 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 6-(2,3-dibromo-4-hydroxy-5-methoxyphenyl)-2-hydroxy-9-methyl-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone is sourced from PubChem (CID 3675631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).