[3-[(3aS,6R,6aS,9aR,10aS,10bR)-2-(3-boronophenyl)-6-(3-ethoxy-2-hydroxyphenyl)-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 6637895

About [3-[(3aS,6R,6aS,9aR,10aS,10bR)-2-(3-boronophenyl)-6-(3-ethoxy-2-hydroxyphenyl)-1,3,7,9-tetraoxo-3a,4,6,6a,9a,10,10a,10b-octahydroisoindolo[5,6-e]isoindol-8-yl]phenyl]boronic acid

[3-[(3aS,6R,6aS,9aR,10aS,10bR)-2-(3-boronophenyl)-6-(3-ethoxy-2-hydroxyphenyl)-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 6637895) has the molecular formula C34H32B2N2O10 and a molecular weight of 650.26 g/mol. Its IUPAC name is [3-[(3aS,6R,6aS,9aR,10aS,10bR)-2-(3-boronophenyl)-6-(3-ethoxy-2-hydroxyphenyl)-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-[(3aS,6R,6aS,9aR,10aS,10bR)-2-(3-boronophenyl)-6-(3-ethoxy-2-hydroxyphenyl)-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: 6637895
• Molecular Formula: C34H32B2N2O10
• Molecular Weight: 650.26 g/mol
• Exact Mass: 650.22
• IUPAC Name: [3-[(3aS,6R,6aS,9aR,10aS,10bR)-2-(3-boronophenyl)-6-(3-ethoxy-2-hydroxyphenyl)-1,3,7,9-tetraoxo-3a,4,6,6a,9a,10,10a,10b-octahydroisoindolo[5,6-e]isoindol-8-yl]phenyl]boronic acid
• SMILES: CCOc1cccc([C@H]2C3=CC[C@@H]4C(=O)N(c5cccc(B(O)O)c5)C(=O)[C@@H]4[C@@H]3C[C@H]3C(=O)N(c4cccc(B(O)O)c4)C(=O)[C@@H]23)c1O
• InChI: InChI=1S/C34H32B2N2O10/c1-2-48-26-11-5-10-22(30(26)39)27-21-12-13-23-28(33(42)37(31(23)40)19-8-3-6-17(14-19)35(44)45)24(21)16-25-29(27)34(43)38(32(25)41)20-9-4-7-18(15-20)36(46)47/h3-12,14-15,23-25,27-29,39,44-47H,2,13,16H2,1H3/t23-,24+,25+,27+,28-,29+/m0/s1
• InChIKey: GKHFGKWQLPIWGZ-BDDSFCKTSA-N
• XLogP: 0.20
• TPSA: 185.14 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	650.26
LogP ≤ 5	0.20
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-[(3aS,6R,6aS,9aR,10aS,10bR)-2-(3-boronophenyl)-6-(3-ethoxy-2-hydroxyphenyl)-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-[(3aS,6R,6aS,9aR,10aS,10bR)-2-(3-boronophenyl)-6-(3-ethoxy-2-hydroxyphenyl)-1,3,7,9-tetraoxo-3a,4,6,6a,9a,10,10a,10b-octahydroisoindolo[5,6-e]isoindol-8-yl]phenyl]boronic acid (CID 6637895) is [3-[(3aS,6R,6aS,9aR,10aS,10bR)-2-(3-boronophenyl)-6-(3-ethoxy-2-hydroxyphenyl)-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-[(3aS,6R,6aS,9aR,10aS,10bR)-2-(3-boronophenyl)-6-(3-ethoxy-2-hydroxyphenyl)-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-[(3aS,6R,6aS,9aR,10aS,10bR)-2-(3-boronophenyl)-6-(3-ethoxy-2-hydroxyphenyl)-1,3,7,9-tetraoxo-3a,4,6,6a,9a,10,10a,10b-octahydroisoindolo[5,6-e]isoindol-8-yl]phenyl]boronic acid is CCOc1cccc([C@H]2C3=CC[C@@H]4C(=O)N(c5cccc(B(O)O)c5)C(=O)[C@@H]4[C@@H]3C[C@H]3C(=O)N(c4cccc(B(O)O)c4)C(=O)[C@@H]23)c1O.

What is the InChIKey of [3-[(3aS,6R,6aS,9aR,10aS,10bR)-2-(3-boronophenyl)-6-(3-ethoxy-2-hydroxyphenyl)-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 GKHFGKWQLPIWGZ-BDDSFCKTSA-N. The full InChI is InChI=1S/C34H32B2N2O10/c1-2-48-26-11-5-10-22(30(26)39)27-21-12-13-23-28(33(42)37(31(23)40)19-8-3-6-17(14-19)35(44)45)24(21)16-25-29(27)34(43)38(32(25)41)20-9-4-7-18(15-20)36(46)47/h3-12,14-15,23-25,27-29,39,44-47H,2,13,16H2,1H3/t23-,24+,25+,27+,28-,29+/m0/s1.

What are the key properties of [3-[(3aS,6R,6aS,9aR,10aS,10bR)-2-(3-boronophenyl)-6-(3-ethoxy-2-hydroxyphenyl)-1,3,7,9-tetraoxo-3a,4,6,6a,9a,10,10a,10b-octahydroisoindolo[5,6-e]isoindol-8-yl]phenyl]boronic acid?

[3-[(3aS,6R,6aS,9aR,10aS,10bR)-2-(3-boronophenyl)-6-(3-ethoxy-2-hydroxyphenyl)-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 0.20, 7 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [3-[(3aS,6R,6aS,9aR,10aS,10bR)-2-(3-boronophenyl)-6-(3-ethoxy-2-hydroxyphenyl)-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 6637895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).