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

C22H15BrClNO6 — CID 6662067

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

(3aS,6R,11aS,11bR)-9-bromo-6-(5-chloro-2-hydroxyphenyl)-2-hydroxy-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone (PubChem CID 6662067) has the molecular formula C22H15BrClNO6 and a molecular weight of 504.72 g/mol. Its IUPAC name is (3aS,6R,11aS,11bR)-9-bromo-6-(5-chloro-2-hydroxyphenyl)-2-hydroxy-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone.

Molecular Properties

• Compound Name: (3aS,6R,11aS,11bR)-9-bromo-6-(5-chloro-2-hydroxyphenyl)-2-hydroxy-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone
• PubChem CID: 6662067
• Molecular Formula: C22H15BrClNO6
• Molecular Weight: 504.72 g/mol
• Exact Mass: 502.98
• IUPAC Name: (3aS,6R,11aS,11bR)-9-bromo-6-(5-chloro-2-hydroxyphenyl)-2-hydroxy-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(O)C(=O)[C@@H]3[C@@H]1C2
• InChI: InChI=1S/C22H15BrClNO6/c23-14-7-16(27)19-13(20(14)28)6-11-9(17(19)12-5-8(24)1-4-15(12)26)2-3-10-18(11)22(30)25(31)21(10)29/h1-2,4-5,7,10-11,17-18,26,31H,3,6H2/t10-,11+,17+,18-/m0/s1
• InChIKey: PMMLNWXEZDANTP-KQMZPGCISA-N
• XLogP: 3.20
• TPSA: 111.98 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 1
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	504.72
LogP ≤ 5	3.20
H-Bond Donors ≤ 5	2
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': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of (3aS,6R,11aS,11bR)-9-bromo-6-(5-chloro-2-hydroxyphenyl)-2-hydroxy-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone (CID 6662067) is (3aS,6R,11aS,11bR)-9-bromo-6-(5-chloro-2-hydroxyphenyl)-2-hydroxy-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)-9-bromo-6-(5-chloro-2-hydroxyphenyl)-2-hydroxy-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone?

The canonical SMILES for (3aS,6R,11aS,11bR)-9-bromo-6-(5-chloro-2-hydroxyphenyl)-2-hydroxy-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(O)C(=O)[C@@H]3[C@@H]1C2.

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

The InChIKey is PMMLNWXEZDANTP-KQMZPGCISA-N. The full InChI is InChI=1S/C22H15BrClNO6/c23-14-7-16(27)19-13(20(14)28)6-11-9(17(19)12-5-8(24)1-4-15(12)26)2-3-10-18(11)22(30)25(31)21(10)29/h1-2,4-5,7,10-11,17-18,26,31H,3,6H2/t10-,11+,17+,18-/m0/s1.

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

(3aS,6R,11aS,11bR)-9-bromo-6-(5-chloro-2-hydroxyphenyl)-2-hydroxy-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone has a molecular weight of 504.72 g/mol, XLogP of 3.20, 1 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (3aS,6R,11aS,11bR)-9-bromo-6-(5-chloro-2-hydroxyphenyl)-2-hydroxy-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone is sourced from PubChem (CID 6662067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).