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

C28H27Br2NO6 — CID 4204926

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

2-tert-butyl-6-(2,3-dibromo-4-hydroxy-5-methoxyphenyl)-9-methyl-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone (PubChem CID 4204926) has the molecular formula C28H27Br2NO6 and a molecular weight of 633.33 g/mol. Its IUPAC name is 2-tert-butyl-6-(2,3-dibromo-4-hydroxy-5-methoxyphenyl)-9-methyl-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone.

Molecular Properties

• Compound Name: 2-tert-butyl-6-(2,3-dibromo-4-hydroxy-5-methoxyphenyl)-9-methyl-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone
• PubChem CID: 4204926
• Molecular Formula: C28H27Br2NO6
• Molecular Weight: 633.33 g/mol
• Exact Mass: 631.02
• IUPAC Name: 2-tert-butyl-6-(2,3-dibromo-4-hydroxy-5-methoxyphenyl)-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)c(Br)c(Br)c1O
• InChI: InChI=1S/C28H27Br2NO6/c1-11-8-17(32)21-16(24(11)33)9-14-12(19(21)15-10-18(37-5)25(34)23(30)22(15)29)6-7-13-20(14)27(36)31(26(13)35)28(2,3)4/h6,8,10,13-14,19-20,34H,7,9H2,1-5H3
• InChIKey: GZKDLESYZLMPNU-UHFFFAOYSA-N
• XLogP: 5.15
• TPSA: 100.98 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 2
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	633.33
LogP ≤ 5	5.15
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 2-tert-butyl-6-(2,3-dibromo-4-hydroxy-5-methoxyphenyl)-9-methyl-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone?

The IUPAC name of 2-tert-butyl-6-(2,3-dibromo-4-hydroxy-5-methoxyphenyl)-9-methyl-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone (CID 4204926) is 2-tert-butyl-6-(2,3-dibromo-4-hydroxy-5-methoxyphenyl)-9-methyl-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone.

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

The canonical SMILES for 2-tert-butyl-6-(2,3-dibromo-4-hydroxy-5-methoxyphenyl)-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)c(Br)c(Br)c1O.

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

The InChIKey is GZKDLESYZLMPNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27Br2NO6/c1-11-8-17(32)21-16(24(11)33)9-14-12(19(21)15-10-18(37-5)25(34)23(30)22(15)29)6-7-13-20(14)27(36)31(26(13)35)28(2,3)4/h6,8,10,13-14,19-20,34H,7,9H2,1-5H3.

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

2-tert-butyl-6-(2,3-dibromo-4-hydroxy-5-methoxyphenyl)-9-methyl-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone has a molecular weight of 633.33 g/mol, XLogP of 5.15, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-tert-butyl-6-(2,3-dibromo-4-hydroxy-5-methoxyphenyl)-9-methyl-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone is sourced from PubChem (CID 4204926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).