6-[(4R,6aR,9aS,9bR)-5-ethyl-2-hydroxy-4-[(Z)-4-(2-hydroxyphenyl)-3-pyridin-2-ylbut-3-enyl]-7,9-dioxo-1,4,6,6a,9a,9b-hexahydrooxaborinino[4,5-e]isoindol-8-yl]hexanoic acid

C33H39BN2O7 — CID 135707523

About 6-[(4R,6aR,9aS,9bR)-5-ethyl-2-hydroxy-4-[(Z)-4-(2-hydroxyphenyl)-3-pyridin-2-ylbut-3-enyl]-7,9-dioxo-1,4,6,6a,9a,9b-hexahydrooxaborinino[4,5-e]isoindol-8-yl]hexanoic acid

6-[(4R,6aR,9aS,9bR)-5-ethyl-2-hydroxy-4-[(Z)-4-(2-hydroxyphenyl)-3-pyridin-2-ylbut-3-enyl]-7,9-dioxo-1,4,6,6a,9a,9b-hexahydrooxaborinino[4,5-e]isoindol-8-yl]hexanoic acid (PubChem CID 135707523) has the molecular formula C33H39BN2O7 and a molecular weight of 586.49 g/mol. Its IUPAC name is 6-[(4R,6aR,9aS,9bR)-5-ethyl-2-hydroxy-4-[(Z)-4-(2-hydroxyphenyl)-3-pyridin-2-ylbut-3-enyl]-7,9-dioxo-1,4,6,6a,9a,9b-hexahydrooxaborinino[4,5-e]isoindol-8-yl]hexanoic acid.

Molecular Properties

• Compound Name: 6-[(4R,6aR,9aS,9bR)-5-ethyl-2-hydroxy-4-[(Z)-4-(2-hydroxyphenyl)-3-pyridin-2-ylbut-3-enyl]-7,9-dioxo-1,4,6,6a,9a,9b-hexahydrooxaborinino[4,5-e]isoindol-8-yl]hexanoic acid
• PubChem CID: 135707523
• Molecular Formula: C33H39BN2O7
• Molecular Weight: 586.49 g/mol
• Exact Mass: 586.29
• IUPAC Name: 6-[(4R,6aR,9aS,9bR)-5-ethyl-2-hydroxy-4-[(Z)-4-(2-hydroxyphenyl)-3-pyridin-2-ylbut-3-enyl]-7,9-dioxo-1,4,6,6a,9a,9b-hexahydrooxaborinino[4,5-e]isoindol-8-yl]hexanoic acid
• SMILES: CCC1=C2[C@@H](CC/C(=C/c3ccccc3O)c3ccccn3)OB(O)C[C@@H]2[C@@H]2C(=O)N(CCCCCC(=O)O)C(=O)[C@@H]2C1
• InChI: InChI=1S/C33H39BN2O7/c1-2-21-19-24-31(33(41)36(32(24)40)17-9-3-4-13-29(38)39)25-20-34(42)43-28(30(21)25)15-14-22(26-11-7-8-16-35-26)18-23-10-5-6-12-27(23)37/h5-8,10-12,16,18,24-25,28,31,37,42H,2-4,9,13-15,17,19-20H2,1H3,(H,38,39)/b22-18-/t24-,25+,28-,31-/m1/s1
• InChIKey: WVJSNUARZLLMRO-JAFAZQHNSA-N
• XLogP: 4.96
• TPSA: 137.26 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	586.49
LogP ≤ 5	4.96
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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 6-[(4R,6aR,9aS,9bR)-5-ethyl-2-hydroxy-4-[(Z)-4-(2-hydroxyphenyl)-3-pyridin-2-ylbut-3-enyl]-7,9-dioxo-1,4,6,6a,9a,9b-hexahydrooxaborinino[4,5-e]isoindol-8-yl]hexanoic acid?

The IUPAC name of 6-[(4R,6aR,9aS,9bR)-5-ethyl-2-hydroxy-4-[(Z)-4-(2-hydroxyphenyl)-3-pyridin-2-ylbut-3-enyl]-7,9-dioxo-1,4,6,6a,9a,9b-hexahydrooxaborinino[4,5-e]isoindol-8-yl]hexanoic acid (CID 135707523) is 6-[(4R,6aR,9aS,9bR)-5-ethyl-2-hydroxy-4-[(Z)-4-(2-hydroxyphenyl)-3-pyridin-2-ylbut-3-enyl]-7,9-dioxo-1,4,6,6a,9a,9b-hexahydrooxaborinino[4,5-e]isoindol-8-yl]hexanoic acid.

What is the SMILES notation for 6-[(4R,6aR,9aS,9bR)-5-ethyl-2-hydroxy-4-[(Z)-4-(2-hydroxyphenyl)-3-pyridin-2-ylbut-3-enyl]-7,9-dioxo-1,4,6,6a,9a,9b-hexahydrooxaborinino[4,5-e]isoindol-8-yl]hexanoic acid?

The canonical SMILES for 6-[(4R,6aR,9aS,9bR)-5-ethyl-2-hydroxy-4-[(Z)-4-(2-hydroxyphenyl)-3-pyridin-2-ylbut-3-enyl]-7,9-dioxo-1,4,6,6a,9a,9b-hexahydrooxaborinino[4,5-e]isoindol-8-yl]hexanoic acid is CCC1=C2[C@@H](CC/C(=C/c3ccccc3O)c3ccccn3)OB(O)C[C@@H]2[C@@H]2C(=O)N(CCCCCC(=O)O)C(=O)[C@@H]2C1.

What is the InChIKey of 6-[(4R,6aR,9aS,9bR)-5-ethyl-2-hydroxy-4-[(Z)-4-(2-hydroxyphenyl)-3-pyridin-2-ylbut-3-enyl]-7,9-dioxo-1,4,6,6a,9a,9b-hexahydrooxaborinino[4,5-e]isoindol-8-yl]hexanoic acid?

The InChIKey is WVJSNUARZLLMRO-JAFAZQHNSA-N. The full InChI is InChI=1S/C33H39BN2O7/c1-2-21-19-24-31(33(41)36(32(24)40)17-9-3-4-13-29(38)39)25-20-34(42)43-28(30(21)25)15-14-22(26-11-7-8-16-35-26)18-23-10-5-6-12-27(23)37/h5-8,10-12,16,18,24-25,28,31,37,42H,2-4,9,13-15,17,19-20H2,1H3,(H,38,39)/b22-18-/t24-,25+,28-,31-/m1/s1.

What are the key properties of 6-[(4R,6aR,9aS,9bR)-5-ethyl-2-hydroxy-4-[(Z)-4-(2-hydroxyphenyl)-3-pyridin-2-ylbut-3-enyl]-7,9-dioxo-1,4,6,6a,9a,9b-hexahydrooxaborinino[4,5-e]isoindol-8-yl]hexanoic acid?

6-[(4R,6aR,9aS,9bR)-5-ethyl-2-hydroxy-4-[(Z)-4-(2-hydroxyphenyl)-3-pyridin-2-ylbut-3-enyl]-7,9-dioxo-1,4,6,6a,9a,9b-hexahydrooxaborinino[4,5-e]isoindol-8-yl]hexanoic acid has a molecular weight of 586.49 g/mol, XLogP of 4.96, 12 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[(4R,6aR,9aS,9bR)-5-ethyl-2-hydroxy-4-[(Z)-4-(2-hydroxyphenyl)-3-pyridin-2-ylbut-3-enyl]-7,9-dioxo-1,4,6,6a,9a,9b-hexahydrooxaborinino[4,5-e]isoindol-8-yl]hexanoic acid is sourced from PubChem (CID 135707523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).