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

C31H23Br2NO9 — CID 6664483

About 4-[(3aS,6S,11aS,11bR)-6-(2,3-dibromo-4-hydroxy-5-methoxyphenyl)-9-methyl-1,3,7,10-tetraoxo-3a,4,6,11,11a,11b-hexahydronaphtho[2,3-e]isoindol-2-yl]-2-hydroxybenzoic acid

4-[(3aS,6S,11aS,11bR)-6-(2,3-dibromo-4-hydroxy-5-methoxyphenyl)-9-methyl-1,3,7,10-tetraoxo-3a,4,6,11,11a,11b-hexahydronaphtho[2,3-e]isoindol-2-yl]-2-hydroxybenzoic acid (PubChem CID 6664483) has the molecular formula C31H23Br2NO9 and a molecular weight of 713.33 g/mol. Its IUPAC name is 4-[(3aS,6S,11aS,11bR)-6-(2,3-dibromo-4-hydroxy-5-methoxyphenyl)-9-methyl-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,6S,11aS,11bR)-6-(2,3-dibromo-4-hydroxy-5-methoxyphenyl)-9-methyl-1,3,7,10-tetraoxo-3a,4,6,11,11a,11b-hexahydronaphtho[2,3-e]isoindol-2-yl]-2-hydroxybenzoic acid
• PubChem CID: 6664483
• Molecular Formula: C31H23Br2NO9
• Molecular Weight: 713.33 g/mol
• Exact Mass: 710.97
• IUPAC Name: 4-[(3aS,6S,11aS,11bR)-6-(2,3-dibromo-4-hydroxy-5-methoxyphenyl)-9-methyl-1,3,7,10-tetraoxo-3a,4,6,11,11a,11b-hexahydronaphtho[2,3-e]isoindol-2-yl]-2-hydroxybenzoic acid
• SMILES: COc1cc([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(C)C3=O)c(Br)c(Br)c1O
• InChI: InChI=1S/C31H23Br2NO9/c1-11-7-20(36)24-18(27(11)37)9-16-13(22(24)17-10-21(43-2)28(38)26(33)25(17)32)5-6-15-23(16)30(40)34(29(15)39)12-3-4-14(31(41)42)19(35)8-12/h3-5,7-8,10,15-16,22-23,35,38H,6,9H2,1-2H3,(H,41,42)/t15-,16+,22+,23-/m0/s1
• InChIKey: PVGWUWWDZQWBDB-FTJWQGMPSA-N
• XLogP: 4.96
• TPSA: 158.51 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	713.33
LogP ≤ 5	4.96
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'quinone_A(370)', '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,6S,11aS,11bR)-6-(2,3-dibromo-4-hydroxy-5-methoxyphenyl)-9-methyl-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,6S,11aS,11bR)-6-(2,3-dibromo-4-hydroxy-5-methoxyphenyl)-9-methyl-1,3,7,10-tetraoxo-3a,4,6,11,11a,11b-hexahydronaphtho[2,3-e]isoindol-2-yl]-2-hydroxybenzoic acid (CID 6664483) is 4-[(3aS,6S,11aS,11bR)-6-(2,3-dibromo-4-hydroxy-5-methoxyphenyl)-9-methyl-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,6S,11aS,11bR)-6-(2,3-dibromo-4-hydroxy-5-methoxyphenyl)-9-methyl-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,6S,11aS,11bR)-6-(2,3-dibromo-4-hydroxy-5-methoxyphenyl)-9-methyl-1,3,7,10-tetraoxo-3a,4,6,11,11a,11b-hexahydronaphtho[2,3-e]isoindol-2-yl]-2-hydroxybenzoic acid is COc1cc([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(C)C3=O)c(Br)c(Br)c1O.

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

The InChIKey is PVGWUWWDZQWBDB-FTJWQGMPSA-N. The full InChI is InChI=1S/C31H23Br2NO9/c1-11-7-20(36)24-18(27(11)37)9-16-13(22(24)17-10-21(43-2)28(38)26(33)25(17)32)5-6-15-23(16)30(40)34(29(15)39)12-3-4-14(31(41)42)19(35)8-12/h3-5,7-8,10,15-16,22-23,35,38H,6,9H2,1-2H3,(H,41,42)/t15-,16+,22+,23-/m0/s1.

What are the key properties of 4-[(3aS,6S,11aS,11bR)-6-(2,3-dibromo-4-hydroxy-5-methoxyphenyl)-9-methyl-1,3,7,10-tetraoxo-3a,4,6,11,11a,11b-hexahydronaphtho[2,3-e]isoindol-2-yl]-2-hydroxybenzoic acid?

4-[(3aS,6S,11aS,11bR)-6-(2,3-dibromo-4-hydroxy-5-methoxyphenyl)-9-methyl-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 713.33 g/mol, XLogP of 4.96, 4 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(3aS,6S,11aS,11bR)-6-(2,3-dibromo-4-hydroxy-5-methoxyphenyl)-9-methyl-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 6664483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).