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

C33H22BrNO8 — CID 6663267

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

4-[(3aS,6R,11aS,11bR)-9-bromo-6-(4-hydroxynaphthalen-1-yl)-1,3,7,10-tetraoxo-3a,4,6,11,11a,11b-hexahydronaphtho[2,3-e]isoindol-2-yl]-2-hydroxybenzoic acid (PubChem CID 6663267) has the molecular formula C33H22BrNO8 and a molecular weight of 640.44 g/mol. Its IUPAC name is 4-[(3aS,6R,11aS,11bR)-9-bromo-6-(4-hydroxynaphthalen-1-yl)-1,3,7,10-tetraoxo-3a,4,6,11,11a,11b-hexahydronaphtho[2,3-e]isoindol-2-yl]-2-hydroxybenzoic acid.

Molecular Properties

• Compound Name: 4-[(3aS,6R,11aS,11bR)-9-bromo-6-(4-hydroxynaphthalen-1-yl)-1,3,7,10-tetraoxo-3a,4,6,11,11a,11b-hexahydronaphtho[2,3-e]isoindol-2-yl]-2-hydroxybenzoic acid
• PubChem CID: 6663267
• Molecular Formula: C33H22BrNO8
• Molecular Weight: 640.44 g/mol
• Exact Mass: 639.05
• IUPAC Name: 4-[(3aS,6R,11aS,11bR)-9-bromo-6-(4-hydroxynaphthalen-1-yl)-1,3,7,10-tetraoxo-3a,4,6,11,11a,11b-hexahydronaphtho[2,3-e]isoindol-2-yl]-2-hydroxybenzoic acid
• SMILES: O=C1C=C(Br)C(=O)C2=C1[C@@H](c1ccc(O)c3ccccc13)C1=CC[C@@H]3C(=O)N(c4ccc(C(=O)O)c(O)c4)C(=O)[C@@H]3[C@@H]1C2
• InChI: InChI=1S/C33H22BrNO8/c34-23-13-26(38)29-22(30(23)39)12-21-18(27(29)17-9-10-24(36)16-4-2-1-3-15(16)17)7-8-20-28(21)32(41)35(31(20)40)14-5-6-19(33(42)43)25(37)11-14/h1-7,9-11,13,20-21,27-28,36-37H,8,12H2,(H,42,43)/t20-,21+,27-,28-/m0/s1
• InChIKey: OSGGKNZBKYXSBS-HHPBIKOWSA-N
• XLogP: 4.92
• TPSA: 149.28 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 3
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	640.44
LogP ≤ 5	4.92
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

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

The IUPAC name of 4-[(3aS,6R,11aS,11bR)-9-bromo-6-(4-hydroxynaphthalen-1-yl)-1,3,7,10-tetraoxo-3a,4,6,11,11a,11b-hexahydronaphtho[2,3-e]isoindol-2-yl]-2-hydroxybenzoic acid (CID 6663267) is 4-[(3aS,6R,11aS,11bR)-9-bromo-6-(4-hydroxynaphthalen-1-yl)-1,3,7,10-tetraoxo-3a,4,6,11,11a,11b-hexahydronaphtho[2,3-e]isoindol-2-yl]-2-hydroxybenzoic acid.

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

The canonical SMILES for 4-[(3aS,6R,11aS,11bR)-9-bromo-6-(4-hydroxynaphthalen-1-yl)-1,3,7,10-tetraoxo-3a,4,6,11,11a,11b-hexahydronaphtho[2,3-e]isoindol-2-yl]-2-hydroxybenzoic acid is O=C1C=C(Br)C(=O)C2=C1[C@@H](c1ccc(O)c3ccccc13)C1=CC[C@@H]3C(=O)N(c4ccc(C(=O)O)c(O)c4)C(=O)[C@@H]3[C@@H]1C2.

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

The InChIKey is OSGGKNZBKYXSBS-HHPBIKOWSA-N. The full InChI is InChI=1S/C33H22BrNO8/c34-23-13-26(38)29-22(30(23)39)12-21-18(27(29)17-9-10-24(36)16-4-2-1-3-15(16)17)7-8-20-28(21)32(41)35(31(20)40)14-5-6-19(33(42)43)25(37)11-14/h1-7,9-11,13,20-21,27-28,36-37H,8,12H2,(H,42,43)/t20-,21+,27-,28-/m0/s1.

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

4-[(3aS,6R,11aS,11bR)-9-bromo-6-(4-hydroxynaphthalen-1-yl)-1,3,7,10-tetraoxo-3a,4,6,11,11a,11b-hexahydronaphtho[2,3-e]isoindol-2-yl]-2-hydroxybenzoic acid has a molecular weight of 640.44 g/mol, XLogP of 4.92, 3 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(3aS,6R,11aS,11bR)-9-bromo-6-(4-hydroxynaphthalen-1-yl)-1,3,7,10-tetraoxo-3a,4,6,11,11a,11b-hexahydronaphtho[2,3-e]isoindol-2-yl]-2-hydroxybenzoic acid is sourced from PubChem (CID 6663267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).