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

C34H32B2N2O10 — CID 4176033

About [3-[2-(3-boronophenyl)-6-[4-(2-hydroxyethoxy)phenyl]-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-[4-(2-hydroxyethoxy)phenyl]-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 4176033) has the molecular formula C34H32B2N2O10 and a molecular weight of 650.26 g/mol. Its IUPAC name is [3-[2-(3-boronophenyl)-6-[4-(2-hydroxyethoxy)phenyl]-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-[4-(2-hydroxyethoxy)phenyl]-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: 4176033
• Molecular Formula: C34H32B2N2O10
• Molecular Weight: 650.26 g/mol
• Exact Mass: 650.22
• IUPAC Name: [3-[2-(3-boronophenyl)-6-[4-(2-hydroxyethoxy)phenyl]-1,3,7,9-tetraoxo-3a,4,6,6a,9a,10,10a,10b-octahydroisoindolo[5,6-e]isoindol-8-yl]phenyl]boronic acid
• SMILES: O=C1C2CC=C3C(CC4C(=O)N(c5cccc(B(O)O)c5)C(=O)C4C3c3ccc(OCCO)cc3)C2C(=O)N1c1cccc(B(O)O)c1
• InChI: InChI=1S/C34H32B2N2O10/c39-13-14-48-23-9-7-18(8-10-23)28-24-11-12-25-29(33(42)37(31(25)40)21-5-1-3-19(15-21)35(44)45)26(24)17-27-30(28)34(43)38(32(27)41)22-6-2-4-20(16-22)36(46)47/h1-11,15-16,25-30,39,44-47H,12-14,17H2
• InChIKey: OFFAPEPAPAYDOU-UHFFFAOYSA-N
• XLogP: -0.54
• TPSA: 185.14 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	650.26
LogP ≤ 5	-0.54
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-[4-(2-hydroxyethoxy)phenyl]-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-[4-(2-hydroxyethoxy)phenyl]-1,3,7,9-tetraoxo-3a,4,6,6a,9a,10,10a,10b-octahydroisoindolo[5,6-e]isoindol-8-yl]phenyl]boronic acid (CID 4176033) is [3-[2-(3-boronophenyl)-6-[4-(2-hydroxyethoxy)phenyl]-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-[4-(2-hydroxyethoxy)phenyl]-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-[4-(2-hydroxyethoxy)phenyl]-1,3,7,9-tetraoxo-3a,4,6,6a,9a,10,10a,10b-octahydroisoindolo[5,6-e]isoindol-8-yl]phenyl]boronic acid is O=C1C2CC=C3C(CC4C(=O)N(c5cccc(B(O)O)c5)C(=O)C4C3c3ccc(OCCO)cc3)C2C(=O)N1c1cccc(B(O)O)c1.

What is the InChIKey of [3-[2-(3-boronophenyl)-6-[4-(2-hydroxyethoxy)phenyl]-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 OFFAPEPAPAYDOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H32B2N2O10/c39-13-14-48-23-9-7-18(8-10-23)28-24-11-12-25-29(33(42)37(31(25)40)21-5-1-3-19(15-21)35(44)45)26(24)17-27-30(28)34(43)38(32(27)41)22-6-2-4-20(16-22)36(46)47/h1-11,15-16,25-30,39,44-47H,12-14,17H2.

What are the key properties of [3-[2-(3-boronophenyl)-6-[4-(2-hydroxyethoxy)phenyl]-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-[4-(2-hydroxyethoxy)phenyl]-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 650.26 g/mol, XLogP of -0.54, 8 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-[4-(2-hydroxyethoxy)phenyl]-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 4176033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).