3-[(3aS,6R,11aS,11bR)-9-bromo-6-[2-hydroxy-5-(trifluoromethoxy)phenyl]-1,3,7,10-tetraoxo-3a,4,6,11,11a,11b-hexahydronaphtho[2,3-e]isoindol-2-yl]benzoic acid

C30H19BrF3NO8 — CID 6662240

About 3-[(3aS,6R,11aS,11bR)-9-bromo-6-[2-hydroxy-5-(trifluoromethoxy)phenyl]-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-hydroxy-5-(trifluoromethoxy)phenyl]-1,3,7,10-tetraoxo-3a,4,6,11,11a,11b-hexahydronaphtho[2,3-e]isoindol-2-yl]benzoic acid (PubChem CID 6662240) has the molecular formula C30H19BrF3NO8 and a molecular weight of 658.38 g/mol. Its IUPAC name is 3-[(3aS,6R,11aS,11bR)-9-bromo-6-[2-hydroxy-5-(trifluoromethoxy)phenyl]-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-hydroxy-5-(trifluoromethoxy)phenyl]-1,3,7,10-tetraoxo-3a,4,6,11,11a,11b-hexahydronaphtho[2,3-e]isoindol-2-yl]benzoic acid
• PubChem CID: 6662240
• Molecular Formula: C30H19BrF3NO8
• Molecular Weight: 658.38 g/mol
• Exact Mass: 657.02
• IUPAC Name: 3-[(3aS,6R,11aS,11bR)-9-bromo-6-[2-hydroxy-5-(trifluoromethoxy)phenyl]-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](c1cc(OC(F)(F)F)ccc1O)C1=CC[C@@H]3C(=O)N(c4cccc(C(=O)O)c4)C(=O)[C@@H]3[C@@H]1C2
• InChI: InChI=1S/C30H19BrF3NO8/c31-20-11-22(37)25-19(26(20)38)10-17-15(23(25)18-9-14(4-7-21(18)36)43-30(32,33)34)5-6-16-24(17)28(40)35(27(16)39)13-3-1-2-12(8-13)29(41)42/h1-5,7-9,11,16-17,23-24,36H,6,10H2,(H,41,42)/t16-,17+,23+,24-/m0/s1
• InChIKey: RJBJKXYGQRXHQT-GVAOLFSASA-N
• XLogP: 4.96
• TPSA: 138.28 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	658.38
LogP ≤ 5	4.96
H-Bond Donors ≤ 5	2
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 3-[(3aS,6R,11aS,11bR)-9-bromo-6-[2-hydroxy-5-(trifluoromethoxy)phenyl]-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-hydroxy-5-(trifluoromethoxy)phenyl]-1,3,7,10-tetraoxo-3a,4,6,11,11a,11b-hexahydronaphtho[2,3-e]isoindol-2-yl]benzoic acid (CID 6662240) is 3-[(3aS,6R,11aS,11bR)-9-bromo-6-[2-hydroxy-5-(trifluoromethoxy)phenyl]-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-hydroxy-5-(trifluoromethoxy)phenyl]-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-hydroxy-5-(trifluoromethoxy)phenyl]-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](c1cc(OC(F)(F)F)ccc1O)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-hydroxy-5-(trifluoromethoxy)phenyl]-1,3,7,10-tetraoxo-3a,4,6,11,11a,11b-hexahydronaphtho[2,3-e]isoindol-2-yl]benzoic acid?

The InChIKey is RJBJKXYGQRXHQT-GVAOLFSASA-N. The full InChI is InChI=1S/C30H19BrF3NO8/c31-20-11-22(37)25-19(26(20)38)10-17-15(23(25)18-9-14(4-7-21(18)36)43-30(32,33)34)5-6-16-24(17)28(40)35(27(16)39)13-3-1-2-12(8-13)29(41)42/h1-5,7-9,11,16-17,23-24,36H,6,10H2,(H,41,42)/t16-,17+,23+,24-/m0/s1.

What are the key properties of 3-[(3aS,6R,11aS,11bR)-9-bromo-6-[2-hydroxy-5-(trifluoromethoxy)phenyl]-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-hydroxy-5-(trifluoromethoxy)phenyl]-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 658.38 g/mol, XLogP of 4.96, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(3aS,6R,11aS,11bR)-9-bromo-6-[2-hydroxy-5-(trifluoromethoxy)phenyl]-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 6662240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).