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

C31H24BrNO8 — CID 6662621

About 4-[(3aS,6R,11aS,11bR)-9-bromo-6-(4-hydroxy-3,5-dimethylphenyl)-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-hydroxy-3,5-dimethylphenyl)-1,3,7,10-tetraoxo-3a,4,6,11,11a,11b-hexahydronaphtho[2,3-e]isoindol-2-yl]-2-hydroxybenzoic acid (PubChem CID 6662621) has the molecular formula C31H24BrNO8 and a molecular weight of 618.44 g/mol. Its IUPAC name is 4-[(3aS,6R,11aS,11bR)-9-bromo-6-(4-hydroxy-3,5-dimethylphenyl)-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-hydroxy-3,5-dimethylphenyl)-1,3,7,10-tetraoxo-3a,4,6,11,11a,11b-hexahydronaphtho[2,3-e]isoindol-2-yl]-2-hydroxybenzoic acid
• PubChem CID: 6662621
• Molecular Formula: C31H24BrNO8
• Molecular Weight: 618.44 g/mol
• Exact Mass: 617.07
• IUPAC Name: 4-[(3aS,6R,11aS,11bR)-9-bromo-6-(4-hydroxy-3,5-dimethylphenyl)-1,3,7,10-tetraoxo-3a,4,6,11,11a,11b-hexahydronaphtho[2,3-e]isoindol-2-yl]-2-hydroxybenzoic acid
• SMILES: Cc1cc([C@H]2C3=CC[C@@H]4C(=O)N(c5ccc(C(=O)O)c(O)c5)C(=O)[C@@H]4[C@@H]3CC3=C2C(=O)C=C(Br)C3=O)cc(C)c1O
• InChI: InChI=1S/C31H24BrNO8/c1-12-7-14(8-13(2)27(12)36)24-16-5-6-18-25(19(16)10-20-26(24)23(35)11-21(32)28(20)37)30(39)33(29(18)38)15-3-4-17(31(40)41)22(34)9-15/h3-5,7-9,11,18-19,24-25,34,36H,6,10H2,1-2H3,(H,40,41)/t18-,19+,24-,25-/m0/s1
• InChIKey: VTMALODFWGAEPZ-JHFSOIRNSA-N
• XLogP: 4.38
• TPSA: 149.28 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 3
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	618.44
LogP ≤ 5	4.38
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-hydroxy-3,5-dimethylphenyl)-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-hydroxy-3,5-dimethylphenyl)-1,3,7,10-tetraoxo-3a,4,6,11,11a,11b-hexahydronaphtho[2,3-e]isoindol-2-yl]-2-hydroxybenzoic acid (CID 6662621) is 4-[(3aS,6R,11aS,11bR)-9-bromo-6-(4-hydroxy-3,5-dimethylphenyl)-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-hydroxy-3,5-dimethylphenyl)-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-hydroxy-3,5-dimethylphenyl)-1,3,7,10-tetraoxo-3a,4,6,11,11a,11b-hexahydronaphtho[2,3-e]isoindol-2-yl]-2-hydroxybenzoic acid is Cc1cc([C@H]2C3=CC[C@@H]4C(=O)N(c5ccc(C(=O)O)c(O)c5)C(=O)[C@@H]4[C@@H]3CC3=C2C(=O)C=C(Br)C3=O)cc(C)c1O.

What is the InChIKey of 4-[(3aS,6R,11aS,11bR)-9-bromo-6-(4-hydroxy-3,5-dimethylphenyl)-1,3,7,10-tetraoxo-3a,4,6,11,11a,11b-hexahydronaphtho[2,3-e]isoindol-2-yl]-2-hydroxybenzoic acid?

The InChIKey is VTMALODFWGAEPZ-JHFSOIRNSA-N. The full InChI is InChI=1S/C31H24BrNO8/c1-12-7-14(8-13(2)27(12)36)24-16-5-6-18-25(19(16)10-20-26(24)23(35)11-21(32)28(20)37)30(39)33(29(18)38)15-3-4-17(31(40)41)22(34)9-15/h3-5,7-9,11,18-19,24-25,34,36H,6,10H2,1-2H3,(H,40,41)/t18-,19+,24-,25-/m0/s1.

What are the key properties of 4-[(3aS,6R,11aS,11bR)-9-bromo-6-(4-hydroxy-3,5-dimethylphenyl)-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-hydroxy-3,5-dimethylphenyl)-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 618.44 g/mol, XLogP of 4.38, 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-hydroxy-3,5-dimethylphenyl)-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 6662621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).