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

C33H22BrNO7 — CID 6663190

About 3-[(3aS,6R,11aS,11bR)-9-bromo-6-(2-hydroxynaphthalen-1-yl)-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-(2-hydroxynaphthalen-1-yl)-1,3,7,10-tetraoxo-3a,4,6,11,11a,11b-hexahydronaphtho[2,3-e]isoindol-2-yl]benzoic acid (PubChem CID 6663190) has the molecular formula C33H22BrNO7 and a molecular weight of 624.44 g/mol. Its IUPAC name is 3-[(3aS,6R,11aS,11bR)-9-bromo-6-(2-hydroxynaphthalen-1-yl)-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-(2-hydroxynaphthalen-1-yl)-1,3,7,10-tetraoxo-3a,4,6,11,11a,11b-hexahydronaphtho[2,3-e]isoindol-2-yl]benzoic acid
• PubChem CID: 6663190
• Molecular Formula: C33H22BrNO7
• Molecular Weight: 624.44 g/mol
• Exact Mass: 623.06
• IUPAC Name: 3-[(3aS,6R,11aS,11bR)-9-bromo-6-(2-hydroxynaphthalen-1-yl)-1,3,7,10-tetraoxo-3a,4,6,11,11a,11b-hexahydronaphtho[2,3-e]isoindol-2-yl]benzoic acid
• SMILES: O=C1C=C(Br)C(=O)C2=C1[C@@H](c1c(O)ccc3ccccc13)C1=CC[C@@H]3C(=O)N(c4cccc(C(=O)O)c4)C(=O)[C@@H]3[C@@H]1C2
• InChI: InChI=1S/C33H22BrNO7/c34-23-14-25(37)28-22(30(23)38)13-21-19(29(28)27-18-7-2-1-4-15(18)8-11-24(27)36)9-10-20-26(21)32(40)35(31(20)39)17-6-3-5-16(12-17)33(41)42/h1-9,11-12,14,20-21,26,29,36H,10,13H2,(H,41,42)/t20-,21+,26-,29+/m0/s1
• InChIKey: IUJBIJOPDMKJFJ-BBACSAFPSA-N
• XLogP: 5.21
• TPSA: 129.05 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 3
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	624.44
LogP ≤ 5	5.21
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-(2-hydroxynaphthalen-1-yl)-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-(2-hydroxynaphthalen-1-yl)-1,3,7,10-tetraoxo-3a,4,6,11,11a,11b-hexahydronaphtho[2,3-e]isoindol-2-yl]benzoic acid (CID 6663190) is 3-[(3aS,6R,11aS,11bR)-9-bromo-6-(2-hydroxynaphthalen-1-yl)-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-(2-hydroxynaphthalen-1-yl)-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-(2-hydroxynaphthalen-1-yl)-1,3,7,10-tetraoxo-3a,4,6,11,11a,11b-hexahydronaphtho[2,3-e]isoindol-2-yl]benzoic acid is O=C1C=C(Br)C(=O)C2=C1[C@@H](c1c(O)ccc3ccccc13)C1=CC[C@@H]3C(=O)N(c4cccc(C(=O)O)c4)C(=O)[C@@H]3[C@@H]1C2.

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

The InChIKey is IUJBIJOPDMKJFJ-BBACSAFPSA-N. The full InChI is InChI=1S/C33H22BrNO7/c34-23-14-25(37)28-22(30(23)38)13-21-19(29(28)27-18-7-2-1-4-15(18)8-11-24(27)36)9-10-20-26(21)32(40)35(31(20)39)17-6-3-5-16(12-17)33(41)42/h1-9,11-12,14,20-21,26,29,36H,10,13H2,(H,41,42)/t20-,21+,26-,29+/m0/s1.

What are the key properties of 3-[(3aS,6R,11aS,11bR)-9-bromo-6-(2-hydroxynaphthalen-1-yl)-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-(2-hydroxynaphthalen-1-yl)-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 624.44 g/mol, XLogP of 5.21, 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-(2-hydroxynaphthalen-1-yl)-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 6663190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).