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

C28H28BrNO6 — CID 4278157

About 6-(3-bromo-4-hydroxy-5-methoxyphenyl)-2-tert-butyl-9-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-tert-butyl-9-methyl-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone (PubChem CID 4278157) has the molecular formula C28H28BrNO6 and a molecular weight of 554.44 g/mol. Its IUPAC name is 6-(3-bromo-4-hydroxy-5-methoxyphenyl)-2-tert-butyl-9-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-tert-butyl-9-methyl-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone
• PubChem CID: 4278157
• Molecular Formula: C28H28BrNO6
• Molecular Weight: 554.44 g/mol
• Exact Mass: 553.11
• IUPAC Name: 6-(3-bromo-4-hydroxy-5-methoxyphenyl)-2-tert-butyl-9-methyl-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone
• SMILES: COc1cc(C2C3=CCC4C(=O)N(C(C)(C)C)C(=O)C4C3CC3=C2C(=O)C=C(C)C3=O)cc(Br)c1O
• InChI: InChI=1S/C28H28BrNO6/c1-12-8-19(31)23-17(24(12)32)11-16-14(21(23)13-9-18(29)25(33)20(10-13)36-5)6-7-15-22(16)27(35)30(26(15)34)28(2,3)4/h6,8-10,15-16,21-22,33H,7,11H2,1-5H3
• InChIKey: RDIYNAVNJVXBIT-UHFFFAOYSA-N
• XLogP: 4.39
• TPSA: 100.98 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 2
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	554.44
LogP ≤ 5	4.39
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-tert-butyl-9-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-tert-butyl-9-methyl-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone (CID 4278157) is 6-(3-bromo-4-hydroxy-5-methoxyphenyl)-2-tert-butyl-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-(3-bromo-4-hydroxy-5-methoxyphenyl)-2-tert-butyl-9-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-tert-butyl-9-methyl-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone is COc1cc(C2C3=CCC4C(=O)N(C(C)(C)C)C(=O)C4C3CC3=C2C(=O)C=C(C)C3=O)cc(Br)c1O.

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

The InChIKey is RDIYNAVNJVXBIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28BrNO6/c1-12-8-19(31)23-17(24(12)32)11-16-14(21(23)13-9-18(29)25(33)20(10-13)36-5)6-7-15-22(16)27(35)30(26(15)34)28(2,3)4/h6,8-10,15-16,21-22,33H,7,11H2,1-5H3.

What are the key properties of 6-(3-bromo-4-hydroxy-5-methoxyphenyl)-2-tert-butyl-9-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-tert-butyl-9-methyl-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone has a molecular weight of 554.44 g/mol, XLogP of 4.39, 2 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-tert-butyl-9-methyl-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone is sourced from PubChem (CID 4278157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).