3-[(3aS,6R,11aS,11bR)-9-bromo-6-(4-hydroxy-3-methylphenyl)-1,3,7,10-tetraoxo-3a,4,6,11,11a,11b-hexahydronaphtho[2,3-e]isoindol-2-yl]benzoic acid

C30H22BrNO7 — CID 6662582

About 3-[(3aS,6R,11aS,11bR)-9-bromo-6-(4-hydroxy-3-methylphenyl)-1,3,7,10-tetraoxo-3a,4,6,11,11a,11b-hexahydronaphtho[2,3-e]isoindol-2-yl]benzoic acid

3-[(3aS,6R,11aS,11bR)-9-bromo-6-(4-hydroxy-3-methylphenyl)-1,3,7,10-tetraoxo-3a,4,6,11,11a,11b-hexahydronaphtho[2,3-e]isoindol-2-yl]benzoic acid (PubChem CID 6662582) has the molecular formula C30H22BrNO7 and a molecular weight of 588.41 g/mol. Its IUPAC name is 3-[(3aS,6R,11aS,11bR)-9-bromo-6-(4-hydroxy-3-methylphenyl)-1,3,7,10-tetraoxo-3a,4,6,11,11a,11b-hexahydronaphtho[2,3-e]isoindol-2-yl]benzoic acid.

Molecular Properties

• Compound Name: 3-[(3aS,6R,11aS,11bR)-9-bromo-6-(4-hydroxy-3-methylphenyl)-1,3,7,10-tetraoxo-3a,4,6,11,11a,11b-hexahydronaphtho[2,3-e]isoindol-2-yl]benzoic acid
• PubChem CID: 6662582
• Molecular Formula: C30H22BrNO7
• Molecular Weight: 588.41 g/mol
• Exact Mass: 587.06
• IUPAC Name: 3-[(3aS,6R,11aS,11bR)-9-bromo-6-(4-hydroxy-3-methylphenyl)-1,3,7,10-tetraoxo-3a,4,6,11,11a,11b-hexahydronaphtho[2,3-e]isoindol-2-yl]benzoic acid
• SMILES: Cc1cc([C@H]2C3=CC[C@@H]4C(=O)N(c5cccc(C(=O)O)c5)C(=O)[C@@H]4[C@@H]3CC3=C2C(=O)C=C(Br)C3=O)ccc1O
• InChI: InChI=1S/C30H22BrNO7/c1-13-9-14(5-8-22(13)33)24-17-6-7-18-25(19(17)11-20-26(24)23(34)12-21(31)27(20)35)29(37)32(28(18)36)16-4-2-3-15(10-16)30(38)39/h2-6,8-10,12,18-19,24-25,33H,7,11H2,1H3,(H,38,39)/t18-,19+,24-,25-/m0/s1
• InChIKey: AUFBUBAMFXTGQU-JHFSOIRNSA-N
• XLogP: 4.37
• TPSA: 129.05 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 3
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	588.41
LogP ≤ 5	4.37
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': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[(3aS,6R,11aS,11bR)-9-bromo-6-(4-hydroxy-3-methylphenyl)-1,3,7,10-tetraoxo-3a,4,6,11,11a,11b-hexahydronaphtho[2,3-e]isoindol-2-yl]benzoic acid?

The IUPAC name of 3-[(3aS,6R,11aS,11bR)-9-bromo-6-(4-hydroxy-3-methylphenyl)-1,3,7,10-tetraoxo-3a,4,6,11,11a,11b-hexahydronaphtho[2,3-e]isoindol-2-yl]benzoic acid (CID 6662582) is 3-[(3aS,6R,11aS,11bR)-9-bromo-6-(4-hydroxy-3-methylphenyl)-1,3,7,10-tetraoxo-3a,4,6,11,11a,11b-hexahydronaphtho[2,3-e]isoindol-2-yl]benzoic acid.

What is the SMILES notation for 3-[(3aS,6R,11aS,11bR)-9-bromo-6-(4-hydroxy-3-methylphenyl)-1,3,7,10-tetraoxo-3a,4,6,11,11a,11b-hexahydronaphtho[2,3-e]isoindol-2-yl]benzoic acid?

The canonical SMILES for 3-[(3aS,6R,11aS,11bR)-9-bromo-6-(4-hydroxy-3-methylphenyl)-1,3,7,10-tetraoxo-3a,4,6,11,11a,11b-hexahydronaphtho[2,3-e]isoindol-2-yl]benzoic acid is Cc1cc([C@H]2C3=CC[C@@H]4C(=O)N(c5cccc(C(=O)O)c5)C(=O)[C@@H]4[C@@H]3CC3=C2C(=O)C=C(Br)C3=O)ccc1O.

What is the InChIKey of 3-[(3aS,6R,11aS,11bR)-9-bromo-6-(4-hydroxy-3-methylphenyl)-1,3,7,10-tetraoxo-3a,4,6,11,11a,11b-hexahydronaphtho[2,3-e]isoindol-2-yl]benzoic acid?

The InChIKey is AUFBUBAMFXTGQU-JHFSOIRNSA-N. The full InChI is InChI=1S/C30H22BrNO7/c1-13-9-14(5-8-22(13)33)24-17-6-7-18-25(19(17)11-20-26(24)23(34)12-21(31)27(20)35)29(37)32(28(18)36)16-4-2-3-15(10-16)30(38)39/h2-6,8-10,12,18-19,24-25,33H,7,11H2,1H3,(H,38,39)/t18-,19+,24-,25-/m0/s1.

What are the key properties of 3-[(3aS,6R,11aS,11bR)-9-bromo-6-(4-hydroxy-3-methylphenyl)-1,3,7,10-tetraoxo-3a,4,6,11,11a,11b-hexahydronaphtho[2,3-e]isoindol-2-yl]benzoic acid?

3-[(3aS,6R,11aS,11bR)-9-bromo-6-(4-hydroxy-3-methylphenyl)-1,3,7,10-tetraoxo-3a,4,6,11,11a,11b-hexahydronaphtho[2,3-e]isoindol-2-yl]benzoic acid has a molecular weight of 588.41 g/mol, XLogP of 4.37, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(3aS,6R,11aS,11bR)-9-bromo-6-(4-hydroxy-3-methylphenyl)-1,3,7,10-tetraoxo-3a,4,6,11,11a,11b-hexahydronaphtho[2,3-e]isoindol-2-yl]benzoic acid is sourced from PubChem (CID 6662582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).