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

C35H23BrClNO6 — CID 6662073

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

(3aS,6R,11aS,11bR)-2-(4-benzoylphenyl)-9-bromo-6-(5-chloro-2-hydroxyphenyl)-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone (PubChem CID 6662073) has the molecular formula C35H23BrClNO6 and a molecular weight of 668.93 g/mol. Its IUPAC name is (3aS,6R,11aS,11bR)-2-(4-benzoylphenyl)-9-bromo-6-(5-chloro-2-hydroxyphenyl)-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)-9-bromo-6-(5-chloro-2-hydroxyphenyl)-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone
• PubChem CID: 6662073
• Molecular Formula: C35H23BrClNO6
• Molecular Weight: 668.93 g/mol
• Exact Mass: 667.04
• IUPAC Name: (3aS,6R,11aS,11bR)-2-(4-benzoylphenyl)-9-bromo-6-(5-chloro-2-hydroxyphenyl)-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone
• SMILES: O=C1C=C(Br)C(=O)C2=C1[C@@H](c1cc(Cl)ccc1O)C1=CC[C@@H]3C(=O)N(c4ccc(C(=O)c5ccccc5)cc4)C(=O)[C@@H]3[C@@H]1C2
• InChI: InChI=1S/C35H23BrClNO6/c36-26-16-28(40)31-25(33(26)42)15-23-21(29(31)24-14-19(37)8-13-27(24)39)11-12-22-30(23)35(44)38(34(22)43)20-9-6-18(7-10-20)32(41)17-4-2-1-3-5-17/h1-11,13-14,16,22-23,29-30,39H,12,15H2/t22-,23+,29+,30-/m0/s1
• InChIKey: MYXCPJOWORRFJQ-KWMMTJNNSA-N
• XLogP: 6.24
• 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	668.93
LogP ≤ 5	6.24
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': 'ene_one_hal(17)', '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)-9-bromo-6-(5-chloro-2-hydroxyphenyl)-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)-9-bromo-6-(5-chloro-2-hydroxyphenyl)-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone (CID 6662073) is (3aS,6R,11aS,11bR)-2-(4-benzoylphenyl)-9-bromo-6-(5-chloro-2-hydroxyphenyl)-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)-9-bromo-6-(5-chloro-2-hydroxyphenyl)-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)-9-bromo-6-(5-chloro-2-hydroxyphenyl)-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone is O=C1C=C(Br)C(=O)C2=C1[C@@H](c1cc(Cl)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)-9-bromo-6-(5-chloro-2-hydroxyphenyl)-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone?

The InChIKey is MYXCPJOWORRFJQ-KWMMTJNNSA-N. The full InChI is InChI=1S/C35H23BrClNO6/c36-26-16-28(40)31-25(33(26)42)15-23-21(29(31)24-14-19(37)8-13-27(24)39)11-12-22-30(23)35(44)38(34(22)43)20-9-6-18(7-10-20)32(41)17-4-2-1-3-5-17/h1-11,13-14,16,22-23,29-30,39H,12,15H2/t22-,23+,29+,30-/m0/s1.

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

(3aS,6R,11aS,11bR)-2-(4-benzoylphenyl)-9-bromo-6-(5-chloro-2-hydroxyphenyl)-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone has a molecular weight of 668.93 g/mol, XLogP of 6.24, 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)-9-bromo-6-(5-chloro-2-hydroxyphenyl)-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone is sourced from PubChem (CID 6662073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).