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

C33H30B2N2O10 — CID 4053350

About [3-[2-(3-boronophenyl)-6-(2-hydroxy-4-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-(2-hydroxy-4-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 4053350) has the molecular formula C33H30B2N2O10 and a molecular weight of 636.23 g/mol. Its IUPAC name is [3-[2-(3-boronophenyl)-6-(2-hydroxy-4-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-(2-hydroxy-4-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: 4053350
• Molecular Formula: C33H30B2N2O10
• Molecular Weight: 636.23 g/mol
• Exact Mass: 636.21
• IUPAC Name: [3-[2-(3-boronophenyl)-6-(2-hydroxy-4-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: COc1ccc(C2C3=CCC4C(=O)N(c5cccc(B(O)O)c5)C(=O)C4C3CC3C(=O)N(c4cccc(B(O)O)c4)C(=O)C32)c(O)c1
• InChI: InChI=1S/C33H30B2N2O10/c1-47-20-8-9-22(26(38)14-20)27-21-10-11-23-28(32(41)36(30(23)39)18-6-2-4-16(12-18)34(43)44)24(21)15-25-29(27)33(42)37(31(25)40)19-7-3-5-17(13-19)35(45)46/h2-10,12-14,23-25,27-29,38,43-46H,11,15H2,1H3
• InChIKey: VNBIAEZTCUADEO-UHFFFAOYSA-N
• XLogP: -0.19
• TPSA: 185.14 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 10
• Rotatable Bonds: 6
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	636.23
LogP ≤ 5	-0.19
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-(2-hydroxy-4-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-(2-hydroxy-4-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 4053350) is [3-[2-(3-boronophenyl)-6-(2-hydroxy-4-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-(2-hydroxy-4-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-(2-hydroxy-4-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 COc1ccc(C2C3=CCC4C(=O)N(c5cccc(B(O)O)c5)C(=O)C4C3CC3C(=O)N(c4cccc(B(O)O)c4)C(=O)C32)c(O)c1.

What is the InChIKey of [3-[2-(3-boronophenyl)-6-(2-hydroxy-4-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 VNBIAEZTCUADEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H30B2N2O10/c1-47-20-8-9-22(26(38)14-20)27-21-10-11-23-28(32(41)36(30(23)39)18-6-2-4-16(12-18)34(43)44)24(21)15-25-29(27)33(42)37(31(25)40)19-7-3-5-17(13-19)35(45)46/h2-10,12-14,23-25,27-29,38,43-46H,11,15H2,1H3.

What are the key properties of [3-[2-(3-boronophenyl)-6-(2-hydroxy-4-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-(2-hydroxy-4-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 636.23 g/mol, XLogP of -0.19, 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-(2-hydroxy-4-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 4053350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).