[3-[2-(3-boronophenyl)-6-(3-bromo-4-hydroxy-5-methoxyphenyl)-1,3,7,9-tetraoxo-3a,4,6,6a,9a,10,10a,10b-octahydroisoindolo[5,6-e]isoindol-8-yl]phenyl]boronic acid

C33H29B2BrN2O10 — CID 4056745

About [3-[2-(3-boronophenyl)-6-(3-bromo-4-hydroxy-5-methoxyphenyl)-1,3,7,9-tetraoxo-3a,4,6,6a,9a,10,10a,10b-octahydroisoindolo[5,6-e]isoindol-8-yl]phenyl]boronic acid

[3-[2-(3-boronophenyl)-6-(3-bromo-4-hydroxy-5-methoxyphenyl)-1,3,7,9-tetraoxo-3a,4,6,6a,9a,10,10a,10b-octahydroisoindolo[5,6-e]isoindol-8-yl]phenyl]boronic acid (PubChem CID 4056745) has the molecular formula C33H29B2BrN2O10 and a molecular weight of 715.13 g/mol. Its IUPAC name is [3-[2-(3-boronophenyl)-6-(3-bromo-4-hydroxy-5-methoxyphenyl)-1,3,7,9-tetraoxo-3a,4,6,6a,9a,10,10a,10b-octahydroisoindolo[5,6-e]isoindol-8-yl]phenyl]boronic acid.

Molecular Properties

• Compound Name: [3-[2-(3-boronophenyl)-6-(3-bromo-4-hydroxy-5-methoxyphenyl)-1,3,7,9-tetraoxo-3a,4,6,6a,9a,10,10a,10b-octahydroisoindolo[5,6-e]isoindol-8-yl]phenyl]boronic acid
• PubChem CID: 4056745
• Molecular Formula: C33H29B2BrN2O10
• Molecular Weight: 715.13 g/mol
• Exact Mass: 714.12
• IUPAC Name: [3-[2-(3-boronophenyl)-6-(3-bromo-4-hydroxy-5-methoxyphenyl)-1,3,7,9-tetraoxo-3a,4,6,6a,9a,10,10a,10b-octahydroisoindolo[5,6-e]isoindol-8-yl]phenyl]boronic acid
• SMILES: COc1cc(C2C3=CCC4C(=O)N(c5cccc(B(O)O)c5)C(=O)C4C3CC3C(=O)N(c4cccc(B(O)O)c4)C(=O)C32)cc(Br)c1O
• InChI: InChI=1S/C33H29B2BrN2O10/c1-48-25-11-15(10-24(36)29(25)39)26-20-8-9-21-27(32(42)37(30(21)40)18-6-2-4-16(12-18)34(44)45)22(20)14-23-28(26)33(43)38(31(23)41)19-7-3-5-17(13-19)35(46)47/h2-8,10-13,21-23,26-28,39,44-47H,9,14H2,1H3
• InChIKey: MOIIMMAAMXLCLH-UHFFFAOYSA-N
• XLogP: 0.57
• TPSA: 185.14 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 10
• Rotatable Bonds: 6
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	715.13
LogP ≤ 5	0.57
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', '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-[2-(3-boronophenyl)-6-(3-bromo-4-hydroxy-5-methoxyphenyl)-1,3,7,9-tetraoxo-3a,4,6,6a,9a,10,10a,10b-octahydroisoindolo[5,6-e]isoindol-8-yl]phenyl]boronic acid?

The IUPAC name of [3-[2-(3-boronophenyl)-6-(3-bromo-4-hydroxy-5-methoxyphenyl)-1,3,7,9-tetraoxo-3a,4,6,6a,9a,10,10a,10b-octahydroisoindolo[5,6-e]isoindol-8-yl]phenyl]boronic acid (CID 4056745) is [3-[2-(3-boronophenyl)-6-(3-bromo-4-hydroxy-5-methoxyphenyl)-1,3,7,9-tetraoxo-3a,4,6,6a,9a,10,10a,10b-octahydroisoindolo[5,6-e]isoindol-8-yl]phenyl]boronic acid.

What is the SMILES notation for [3-[2-(3-boronophenyl)-6-(3-bromo-4-hydroxy-5-methoxyphenyl)-1,3,7,9-tetraoxo-3a,4,6,6a,9a,10,10a,10b-octahydroisoindolo[5,6-e]isoindol-8-yl]phenyl]boronic acid?

The canonical SMILES for [3-[2-(3-boronophenyl)-6-(3-bromo-4-hydroxy-5-methoxyphenyl)-1,3,7,9-tetraoxo-3a,4,6,6a,9a,10,10a,10b-octahydroisoindolo[5,6-e]isoindol-8-yl]phenyl]boronic acid is COc1cc(C2C3=CCC4C(=O)N(c5cccc(B(O)O)c5)C(=O)C4C3CC3C(=O)N(c4cccc(B(O)O)c4)C(=O)C32)cc(Br)c1O.

What is the InChIKey of [3-[2-(3-boronophenyl)-6-(3-bromo-4-hydroxy-5-methoxyphenyl)-1,3,7,9-tetraoxo-3a,4,6,6a,9a,10,10a,10b-octahydroisoindolo[5,6-e]isoindol-8-yl]phenyl]boronic acid?

The InChIKey is MOIIMMAAMXLCLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H29B2BrN2O10/c1-48-25-11-15(10-24(36)29(25)39)26-20-8-9-21-27(32(42)37(30(21)40)18-6-2-4-16(12-18)34(44)45)22(20)14-23-28(26)33(43)38(31(23)41)19-7-3-5-17(13-19)35(46)47/h2-8,10-13,21-23,26-28,39,44-47H,9,14H2,1H3.

What are the key properties of [3-[2-(3-boronophenyl)-6-(3-bromo-4-hydroxy-5-methoxyphenyl)-1,3,7,9-tetraoxo-3a,4,6,6a,9a,10,10a,10b-octahydroisoindolo[5,6-e]isoindol-8-yl]phenyl]boronic acid?

[3-[2-(3-boronophenyl)-6-(3-bromo-4-hydroxy-5-methoxyphenyl)-1,3,7,9-tetraoxo-3a,4,6,6a,9a,10,10a,10b-octahydroisoindolo[5,6-e]isoindol-8-yl]phenyl]boronic acid has a molecular weight of 715.13 g/mol, XLogP of 0.57, 6 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [3-[2-(3-boronophenyl)-6-(3-bromo-4-hydroxy-5-methoxyphenyl)-1,3,7,9-tetraoxo-3a,4,6,6a,9a,10,10a,10b-octahydroisoindolo[5,6-e]isoindol-8-yl]phenyl]boronic acid is sourced from PubChem (CID 4056745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).