3-[6a,9a-dichloro-6-(2,3-dibromo-4-hydroxy-5-methoxyphenyl)-8-methyl-1,3,7,9-tetraoxo-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindol-2-yl]benzoic acid

C29H22Br2Cl2N2O8 — CID 3287589

About 3-[6a,9a-dichloro-6-(2,3-dibromo-4-hydroxy-5-methoxyphenyl)-8-methyl-1,3,7,9-tetraoxo-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindol-2-yl]benzoic acid

3-[6a,9a-dichloro-6-(2,3-dibromo-4-hydroxy-5-methoxyphenyl)-8-methyl-1,3,7,9-tetraoxo-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindol-2-yl]benzoic acid (PubChem CID 3287589) has the molecular formula C29H22Br2Cl2N2O8 and a molecular weight of 757.21 g/mol. Its IUPAC name is 3-[6a,9a-dichloro-6-(2,3-dibromo-4-hydroxy-5-methoxyphenyl)-8-methyl-1,3,7,9-tetraoxo-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindol-2-yl]benzoic acid.

Molecular Properties

• Compound Name: 3-[6a,9a-dichloro-6-(2,3-dibromo-4-hydroxy-5-methoxyphenyl)-8-methyl-1,3,7,9-tetraoxo-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindol-2-yl]benzoic acid
• PubChem CID: 3287589
• Molecular Formula: C29H22Br2Cl2N2O8
• Molecular Weight: 757.21 g/mol
• Exact Mass: 753.91
• IUPAC Name: 3-[6a,9a-dichloro-6-(2,3-dibromo-4-hydroxy-5-methoxyphenyl)-8-methyl-1,3,7,9-tetraoxo-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindol-2-yl]benzoic acid
• SMILES: COc1cc(C2C3=CCC4C(=O)N(c5cccc(C(=O)O)c5)C(=O)C4C3CC3(Cl)C(=O)N(C)C(=O)C23Cl)c(Br)c(Br)c1O
• InChI: InChI=1S/C29H22Br2Cl2N2O8/c1-34-26(41)28(32)10-16-13(19(29(28,33)27(34)42)15-9-17(43-2)22(36)21(31)20(15)30)6-7-14-18(16)24(38)35(23(14)37)12-5-3-4-11(8-12)25(39)40/h3-6,8-9,14,16,18-19,36H,7,10H2,1-2H3,(H,39,40)
• InChIKey: VYDZPHXZOBTFIT-UHFFFAOYSA-N
• XLogP: 4.82
• TPSA: 141.52 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	757.21
LogP ≤ 5	4.82
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'alkyl_halide', '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-[6a,9a-dichloro-6-(2,3-dibromo-4-hydroxy-5-methoxyphenyl)-8-methyl-1,3,7,9-tetraoxo-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindol-2-yl]benzoic acid?

The IUPAC name of 3-[6a,9a-dichloro-6-(2,3-dibromo-4-hydroxy-5-methoxyphenyl)-8-methyl-1,3,7,9-tetraoxo-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindol-2-yl]benzoic acid (CID 3287589) is 3-[6a,9a-dichloro-6-(2,3-dibromo-4-hydroxy-5-methoxyphenyl)-8-methyl-1,3,7,9-tetraoxo-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindol-2-yl]benzoic acid.

What is the SMILES notation for 3-[6a,9a-dichloro-6-(2,3-dibromo-4-hydroxy-5-methoxyphenyl)-8-methyl-1,3,7,9-tetraoxo-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindol-2-yl]benzoic acid?

The canonical SMILES for 3-[6a,9a-dichloro-6-(2,3-dibromo-4-hydroxy-5-methoxyphenyl)-8-methyl-1,3,7,9-tetraoxo-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindol-2-yl]benzoic acid is COc1cc(C2C3=CCC4C(=O)N(c5cccc(C(=O)O)c5)C(=O)C4C3CC3(Cl)C(=O)N(C)C(=O)C23Cl)c(Br)c(Br)c1O.

What is the InChIKey of 3-[6a,9a-dichloro-6-(2,3-dibromo-4-hydroxy-5-methoxyphenyl)-8-methyl-1,3,7,9-tetraoxo-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindol-2-yl]benzoic acid?

The InChIKey is VYDZPHXZOBTFIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H22Br2Cl2N2O8/c1-34-26(41)28(32)10-16-13(19(29(28,33)27(34)42)15-9-17(43-2)22(36)21(31)20(15)30)6-7-14-18(16)24(38)35(23(14)37)12-5-3-4-11(8-12)25(39)40/h3-6,8-9,14,16,18-19,36H,7,10H2,1-2H3,(H,39,40).

What are the key properties of 3-[6a,9a-dichloro-6-(2,3-dibromo-4-hydroxy-5-methoxyphenyl)-8-methyl-1,3,7,9-tetraoxo-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindol-2-yl]benzoic acid?

3-[6a,9a-dichloro-6-(2,3-dibromo-4-hydroxy-5-methoxyphenyl)-8-methyl-1,3,7,9-tetraoxo-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindol-2-yl]benzoic acid has a molecular weight of 757.21 g/mol, XLogP of 4.82, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[6a,9a-dichloro-6-(2,3-dibromo-4-hydroxy-5-methoxyphenyl)-8-methyl-1,3,7,9-tetraoxo-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindol-2-yl]benzoic acid is sourced from PubChem (CID 3287589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).