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

C27H26BrNO5 — CID 6663550

About (3aS,6R,11aS,11bR)-6-(5-bromo-2-hydroxyphenyl)-2-tert-butyl-9-methyl-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone

(3aS,6R,11aS,11bR)-6-(5-bromo-2-hydroxyphenyl)-2-tert-butyl-9-methyl-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone (PubChem CID 6663550) has the molecular formula C27H26BrNO5 and a molecular weight of 524.41 g/mol. Its IUPAC name is (3aS,6R,11aS,11bR)-6-(5-bromo-2-hydroxyphenyl)-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: (3aS,6R,11aS,11bR)-6-(5-bromo-2-hydroxyphenyl)-2-tert-butyl-9-methyl-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone
• PubChem CID: 6663550
• Molecular Formula: C27H26BrNO5
• Molecular Weight: 524.41 g/mol
• Exact Mass: 523.10
• IUPAC Name: (3aS,6R,11aS,11bR)-6-(5-bromo-2-hydroxyphenyl)-2-tert-butyl-9-methyl-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone
• SMILES: CC1=CC(=O)C2=C(C[C@@H]3C(=CC[C@@H]4C(=O)N(C(C)(C)C)C(=O)[C@@H]43)[C@@H]2c2cc(Br)ccc2O)C1=O
• InChI: InChI=1S/C27H26BrNO5/c1-12-9-20(31)23-18(24(12)32)11-16-14(21(23)17-10-13(28)5-8-19(17)30)6-7-15-22(16)26(34)29(25(15)33)27(2,3)4/h5-6,8-10,15-16,21-22,30H,7,11H2,1-4H3/t15-,16+,21+,22-/m0/s1
• InChIKey: DLLKGJXIOBMFBM-LDHQQMMRSA-N
• XLogP: 4.38
• TPSA: 91.75 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 1
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	524.41
LogP ≤ 5	4.38
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

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 (3aS,6R,11aS,11bR)-6-(5-bromo-2-hydroxyphenyl)-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 (3aS,6R,11aS,11bR)-6-(5-bromo-2-hydroxyphenyl)-2-tert-butyl-9-methyl-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone (CID 6663550) is (3aS,6R,11aS,11bR)-6-(5-bromo-2-hydroxyphenyl)-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 (3aS,6R,11aS,11bR)-6-(5-bromo-2-hydroxyphenyl)-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 (3aS,6R,11aS,11bR)-6-(5-bromo-2-hydroxyphenyl)-2-tert-butyl-9-methyl-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone is CC1=CC(=O)C2=C(C[C@@H]3C(=CC[C@@H]4C(=O)N(C(C)(C)C)C(=O)[C@@H]43)[C@@H]2c2cc(Br)ccc2O)C1=O.

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

The InChIKey is DLLKGJXIOBMFBM-LDHQQMMRSA-N. The full InChI is InChI=1S/C27H26BrNO5/c1-12-9-20(31)23-18(24(12)32)11-16-14(21(23)17-10-13(28)5-8-19(17)30)6-7-15-22(16)26(34)29(25(15)33)27(2,3)4/h5-6,8-10,15-16,21-22,30H,7,11H2,1-4H3/t15-,16+,21+,22-/m0/s1.

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

(3aS,6R,11aS,11bR)-6-(5-bromo-2-hydroxyphenyl)-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 524.41 g/mol, XLogP of 4.38, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (3aS,6R,11aS,11bR)-6-(5-bromo-2-hydroxyphenyl)-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 6663550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).