6-(3-bromo-4-hydroxy-5-methoxyphenyl)-2-cyclohexyl-8-methyl-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone

C30H30BrNO6 — CID 4547418

About 6-(3-bromo-4-hydroxy-5-methoxyphenyl)-2-cyclohexyl-8-methyl-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone

6-(3-bromo-4-hydroxy-5-methoxyphenyl)-2-cyclohexyl-8-methyl-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone (PubChem CID 4547418) has the molecular formula C30H30BrNO6 and a molecular weight of 580.48 g/mol. Its IUPAC name is 6-(3-bromo-4-hydroxy-5-methoxyphenyl)-2-cyclohexyl-8-methyl-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone.

Molecular Properties

• Compound Name: 6-(3-bromo-4-hydroxy-5-methoxyphenyl)-2-cyclohexyl-8-methyl-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone
• PubChem CID: 4547418
• Molecular Formula: C30H30BrNO6
• Molecular Weight: 580.48 g/mol
• Exact Mass: 579.13
• IUPAC Name: 6-(3-bromo-4-hydroxy-5-methoxyphenyl)-2-cyclohexyl-8-methyl-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone
• SMILES: COc1cc(C2C3=CCC4C(=O)N(C5CCCCC5)C(=O)C4C3CC3=C2C(=O)C(C)=CC3=O)cc(Br)c1O
• InChI: InChI=1S/C30H30BrNO6/c1-14-10-22(33)20-13-19-17(24(26(20)27(14)34)15-11-21(31)28(35)23(12-15)38-2)8-9-18-25(19)30(37)32(29(18)36)16-6-4-3-5-7-16/h8,10-12,16,18-19,24-25,35H,3-7,9,13H2,1-2H3
• InChIKey: AZEQVYNCIJJRRN-UHFFFAOYSA-N
• XLogP: 4.93
• TPSA: 100.98 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 3
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	580.48
LogP ≤ 5	4.93
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'chinone_1', '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-(3-bromo-4-hydroxy-5-methoxyphenyl)-2-cyclohexyl-8-methyl-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone?

The IUPAC name of 6-(3-bromo-4-hydroxy-5-methoxyphenyl)-2-cyclohexyl-8-methyl-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone (CID 4547418) is 6-(3-bromo-4-hydroxy-5-methoxyphenyl)-2-cyclohexyl-8-methyl-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone.

What is the SMILES notation for 6-(3-bromo-4-hydroxy-5-methoxyphenyl)-2-cyclohexyl-8-methyl-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone?

The canonical SMILES for 6-(3-bromo-4-hydroxy-5-methoxyphenyl)-2-cyclohexyl-8-methyl-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone is COc1cc(C2C3=CCC4C(=O)N(C5CCCCC5)C(=O)C4C3CC3=C2C(=O)C(C)=CC3=O)cc(Br)c1O.

What is the InChIKey of 6-(3-bromo-4-hydroxy-5-methoxyphenyl)-2-cyclohexyl-8-methyl-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone?

The InChIKey is AZEQVYNCIJJRRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H30BrNO6/c1-14-10-22(33)20-13-19-17(24(26(20)27(14)34)15-11-21(31)28(35)23(12-15)38-2)8-9-18-25(19)30(37)32(29(18)36)16-6-4-3-5-7-16/h8,10-12,16,18-19,24-25,35H,3-7,9,13H2,1-2H3.

What are the key properties of 6-(3-bromo-4-hydroxy-5-methoxyphenyl)-2-cyclohexyl-8-methyl-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone?

6-(3-bromo-4-hydroxy-5-methoxyphenyl)-2-cyclohexyl-8-methyl-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone has a molecular weight of 580.48 g/mol, XLogP of 4.93, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 6-(3-bromo-4-hydroxy-5-methoxyphenyl)-2-cyclohexyl-8-methyl-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone is sourced from PubChem (CID 4547418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).