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

C32H36BFN2O7 — CID 135598426

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

6-[(4R,6aR,9aS,9bR)-4-[(Z)-4-(3-fluoro-4-hydroxyphenyl)-3-pyridin-2-ylbut-3-enyl]-2-hydroxy-5-methyl-7,9-dioxo-1,4,6,6a,9a,9b-hexahydrooxaborinino[4,5-e]isoindol-8-yl]hexanoic acid (PubChem CID 135598426) has the molecular formula C32H36BFN2O7 and a molecular weight of 590.46 g/mol. Its IUPAC name is 6-[(4R,6aR,9aS,9bR)-4-[(Z)-4-(3-fluoro-4-hydroxyphenyl)-3-pyridin-2-ylbut-3-enyl]-2-hydroxy-5-methyl-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)-4-[(Z)-4-(3-fluoro-4-hydroxyphenyl)-3-pyridin-2-ylbut-3-enyl]-2-hydroxy-5-methyl-7,9-dioxo-1,4,6,6a,9a,9b-hexahydrooxaborinino[4,5-e]isoindol-8-yl]hexanoic acid
• PubChem CID: 135598426
• Molecular Formula: C32H36BFN2O7
• Molecular Weight: 590.46 g/mol
• Exact Mass: 590.26
• IUPAC Name: 6-[(4R,6aR,9aS,9bR)-4-[(Z)-4-(3-fluoro-4-hydroxyphenyl)-3-pyridin-2-ylbut-3-enyl]-2-hydroxy-5-methyl-7,9-dioxo-1,4,6,6a,9a,9b-hexahydrooxaborinino[4,5-e]isoindol-8-yl]hexanoic acid
• SMILES: CC1=C2[C@@H](CC/C(=C/c3ccc(O)c(F)c3)c3ccccn3)OB(O)C[C@@H]2[C@@H]2C(=O)N(CCCCCC(=O)O)C(=O)[C@@H]2C1
• InChI: InChI=1S/C32H36BFN2O7/c1-19-15-22-30(32(41)36(31(22)40)14-6-2-3-8-28(38)39)23-18-33(42)43-27(29(19)23)12-10-21(25-7-4-5-13-35-25)16-20-9-11-26(37)24(34)17-20/h4-5,7,9,11,13,16-17,22-23,27,30,37,42H,2-3,6,8,10,12,14-15,18H2,1H3,(H,38,39)/b21-16-/t22-,23+,27-,30-/m1/s1
• InChIKey: OTHZVOVUTFZTBN-VZSHFNKRSA-N
• XLogP: 4.71
• TPSA: 137.26 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	590.46
LogP ≤ 5	4.71
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)-4-[(Z)-4-(3-fluoro-4-hydroxyphenyl)-3-pyridin-2-ylbut-3-enyl]-2-hydroxy-5-methyl-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)-4-[(Z)-4-(3-fluoro-4-hydroxyphenyl)-3-pyridin-2-ylbut-3-enyl]-2-hydroxy-5-methyl-7,9-dioxo-1,4,6,6a,9a,9b-hexahydrooxaborinino[4,5-e]isoindol-8-yl]hexanoic acid (CID 135598426) is 6-[(4R,6aR,9aS,9bR)-4-[(Z)-4-(3-fluoro-4-hydroxyphenyl)-3-pyridin-2-ylbut-3-enyl]-2-hydroxy-5-methyl-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)-4-[(Z)-4-(3-fluoro-4-hydroxyphenyl)-3-pyridin-2-ylbut-3-enyl]-2-hydroxy-5-methyl-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)-4-[(Z)-4-(3-fluoro-4-hydroxyphenyl)-3-pyridin-2-ylbut-3-enyl]-2-hydroxy-5-methyl-7,9-dioxo-1,4,6,6a,9a,9b-hexahydrooxaborinino[4,5-e]isoindol-8-yl]hexanoic acid is CC1=C2[C@@H](CC/C(=C/c3ccc(O)c(F)c3)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)-4-[(Z)-4-(3-fluoro-4-hydroxyphenyl)-3-pyridin-2-ylbut-3-enyl]-2-hydroxy-5-methyl-7,9-dioxo-1,4,6,6a,9a,9b-hexahydrooxaborinino[4,5-e]isoindol-8-yl]hexanoic acid?

The InChIKey is OTHZVOVUTFZTBN-VZSHFNKRSA-N. The full InChI is InChI=1S/C32H36BFN2O7/c1-19-15-22-30(32(41)36(31(22)40)14-6-2-3-8-28(38)39)23-18-33(42)43-27(29(19)23)12-10-21(25-7-4-5-13-35-25)16-20-9-11-26(37)24(34)17-20/h4-5,7,9,11,13,16-17,22-23,27,30,37,42H,2-3,6,8,10,12,14-15,18H2,1H3,(H,38,39)/b21-16-/t22-,23+,27-,30-/m1/s1.

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

6-[(4R,6aR,9aS,9bR)-4-[(Z)-4-(3-fluoro-4-hydroxyphenyl)-3-pyridin-2-ylbut-3-enyl]-2-hydroxy-5-methyl-7,9-dioxo-1,4,6,6a,9a,9b-hexahydrooxaborinino[4,5-e]isoindol-8-yl]hexanoic acid has a molecular weight of 590.46 g/mol, XLogP of 4.71, 11 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)-4-[(Z)-4-(3-fluoro-4-hydroxyphenyl)-3-pyridin-2-ylbut-3-enyl]-2-hydroxy-5-methyl-7,9-dioxo-1,4,6,6a,9a,9b-hexahydrooxaborinino[4,5-e]isoindol-8-yl]hexanoic acid is sourced from PubChem (CID 135598426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).