9-bromo-6-(4-hydroxy-3-iodo-5-methoxyphenyl)-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone

C23H17BrINO6 — CID 4608367

About 9-bromo-6-(4-hydroxy-3-iodo-5-methoxyphenyl)-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone

9-bromo-6-(4-hydroxy-3-iodo-5-methoxyphenyl)-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone (PubChem CID 4608367) has the molecular formula C23H17BrINO6 and a molecular weight of 610.20 g/mol. Its IUPAC name is 9-bromo-6-(4-hydroxy-3-iodo-5-methoxyphenyl)-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone.

Molecular Properties

• Compound Name: 9-bromo-6-(4-hydroxy-3-iodo-5-methoxyphenyl)-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone
• PubChem CID: 4608367
• Molecular Formula: C23H17BrINO6
• Molecular Weight: 610.20 g/mol
• Exact Mass: 608.93
• IUPAC Name: 9-bromo-6-(4-hydroxy-3-iodo-5-methoxyphenyl)-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone
• SMILES: COc1cc(C2C3=CCC4C(=O)NC(=O)C4C3CC3=C2C(=O)C=C(Br)C3=O)cc(I)c1O
• InChI: InChI=1S/C23H17BrINO6/c1-32-16-5-8(4-14(25)21(16)29)17-9-2-3-10-18(23(31)26-22(10)30)11(9)6-12-19(17)15(27)7-13(24)20(12)28/h2,4-5,7,10-11,17-18,29H,3,6H2,1H3,(H,26,30,31)
• InChIKey: MOWNNCBFYQBRKN-UHFFFAOYSA-N
• XLogP: 3.06
• TPSA: 109.77 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 2
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	610.20
LogP ≤ 5	3.06
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': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 9-bromo-6-(4-hydroxy-3-iodo-5-methoxyphenyl)-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone?

The IUPAC name of 9-bromo-6-(4-hydroxy-3-iodo-5-methoxyphenyl)-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone (CID 4608367) is 9-bromo-6-(4-hydroxy-3-iodo-5-methoxyphenyl)-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone.

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

The canonical SMILES for 9-bromo-6-(4-hydroxy-3-iodo-5-methoxyphenyl)-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone is COc1cc(C2C3=CCC4C(=O)NC(=O)C4C3CC3=C2C(=O)C=C(Br)C3=O)cc(I)c1O.

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

The InChIKey is MOWNNCBFYQBRKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H17BrINO6/c1-32-16-5-8(4-14(25)21(16)29)17-9-2-3-10-18(23(31)26-22(10)30)11(9)6-12-19(17)15(27)7-13(24)20(12)28/h2,4-5,7,10-11,17-18,29H,3,6H2,1H3,(H,26,30,31).

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

9-bromo-6-(4-hydroxy-3-iodo-5-methoxyphenyl)-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone has a molecular weight of 610.20 g/mol, XLogP of 3.06, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 9-bromo-6-(4-hydroxy-3-iodo-5-methoxyphenyl)-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone is sourced from PubChem (CID 4608367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).