(3aS,6R,11aS,11bR)-2-(4-benzoylphenyl)-6-(5-bromo-2-hydroxyphenyl)-8-methyl-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone

C36H26BrNO6 — CID 6665075

About (3aS,6R,11aS,11bR)-2-(4-benzoylphenyl)-6-(5-bromo-2-hydroxyphenyl)-8-methyl-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone

(3aS,6R,11aS,11bR)-2-(4-benzoylphenyl)-6-(5-bromo-2-hydroxyphenyl)-8-methyl-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone (PubChem CID 6665075) has the molecular formula C36H26BrNO6 and a molecular weight of 648.51 g/mol. Its IUPAC name is (3aS,6R,11aS,11bR)-2-(4-benzoylphenyl)-6-(5-bromo-2-hydroxyphenyl)-8-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)-2-(4-benzoylphenyl)-6-(5-bromo-2-hydroxyphenyl)-8-methyl-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone
• PubChem CID: 6665075
• Molecular Formula: C36H26BrNO6
• Molecular Weight: 648.51 g/mol
• Exact Mass: 647.09
• IUPAC Name: (3aS,6R,11aS,11bR)-2-(4-benzoylphenyl)-6-(5-bromo-2-hydroxyphenyl)-8-methyl-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone
• SMILES: CC1=CC(=O)C2=C(C1=O)[C@@H](c1cc(Br)ccc1O)C1=CC[C@@H]3C(=O)N(c4ccc(C(=O)c5ccccc5)cc4)C(=O)[C@@H]3[C@@H]1C2
• InChI: InChI=1S/C36H26BrNO6/c1-18-15-29(40)27-17-25-23(30(32(27)33(18)41)26-16-21(37)9-14-28(26)39)12-13-24-31(25)36(44)38(35(24)43)22-10-7-20(8-11-22)34(42)19-5-3-2-4-6-19/h2-12,14-16,24-25,30-31,39H,13,17H2,1H3/t24-,25+,30+,31-/m0/s1
• InChIKey: PLAGUQAUSWZIAY-AMZZPRKGSA-N
• XLogP: 6.02
• TPSA: 108.82 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	648.51
LogP ≤ 5	6.02
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 (3aS,6R,11aS,11bR)-2-(4-benzoylphenyl)-6-(5-bromo-2-hydroxyphenyl)-8-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)-2-(4-benzoylphenyl)-6-(5-bromo-2-hydroxyphenyl)-8-methyl-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone (CID 6665075) is (3aS,6R,11aS,11bR)-2-(4-benzoylphenyl)-6-(5-bromo-2-hydroxyphenyl)-8-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)-2-(4-benzoylphenyl)-6-(5-bromo-2-hydroxyphenyl)-8-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)-2-(4-benzoylphenyl)-6-(5-bromo-2-hydroxyphenyl)-8-methyl-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone is CC1=CC(=O)C2=C(C1=O)[C@@H](c1cc(Br)ccc1O)C1=CC[C@@H]3C(=O)N(c4ccc(C(=O)c5ccccc5)cc4)C(=O)[C@@H]3[C@@H]1C2.

What is the InChIKey of (3aS,6R,11aS,11bR)-2-(4-benzoylphenyl)-6-(5-bromo-2-hydroxyphenyl)-8-methyl-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone?

The InChIKey is PLAGUQAUSWZIAY-AMZZPRKGSA-N. The full InChI is InChI=1S/C36H26BrNO6/c1-18-15-29(40)27-17-25-23(30(32(27)33(18)41)26-16-21(37)9-14-28(26)39)12-13-24-31(25)36(44)38(35(24)43)22-10-7-20(8-11-22)34(42)19-5-3-2-4-6-19/h2-12,14-16,24-25,30-31,39H,13,17H2,1H3/t24-,25+,30+,31-/m0/s1.

What are the key properties of (3aS,6R,11aS,11bR)-2-(4-benzoylphenyl)-6-(5-bromo-2-hydroxyphenyl)-8-methyl-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone?

(3aS,6R,11aS,11bR)-2-(4-benzoylphenyl)-6-(5-bromo-2-hydroxyphenyl)-8-methyl-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone has a molecular weight of 648.51 g/mol, XLogP of 6.02, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (3aS,6R,11aS,11bR)-2-(4-benzoylphenyl)-6-(5-bromo-2-hydroxyphenyl)-8-methyl-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone is sourced from PubChem (CID 6665075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).