[3-[(3R,5aR,8aS,8bR)-3-[(Z)-4-(5-bromo-2-hydroxyphenyl)-3-pyridin-2-ylbut-3-enyl]-6,8-dioxo-4-propan-2-yl-1,3,5,5a,8a,8b-hexahydrofuro[3,4-e]isoindol-7-yl]phenyl]boronic acid

C34H34BBrN2O6 — CID 135760144

About [3-[(3R,5aR,8aS,8bR)-3-[(Z)-4-(5-bromo-2-hydroxyphenyl)-3-pyridin-2-ylbut-3-enyl]-6,8-dioxo-4-propan-2-yl-1,3,5,5a,8a,8b-hexahydrofuro[3,4-e]isoindol-7-yl]phenyl]boronic acid

[3-[(3R,5aR,8aS,8bR)-3-[(Z)-4-(5-bromo-2-hydroxyphenyl)-3-pyridin-2-ylbut-3-enyl]-6,8-dioxo-4-propan-2-yl-1,3,5,5a,8a,8b-hexahydrofuro[3,4-e]isoindol-7-yl]phenyl]boronic acid (PubChem CID 135760144) has the molecular formula C34H34BBrN2O6 and a molecular weight of 657.37 g/mol. Its IUPAC name is [3-[(3R,5aR,8aS,8bR)-3-[(Z)-4-(5-bromo-2-hydroxyphenyl)-3-pyridin-2-ylbut-3-enyl]-6,8-dioxo-4-propan-2-yl-1,3,5,5a,8a,8b-hexahydrofuro[3,4-e]isoindol-7-yl]phenyl]boronic acid.

Molecular Properties

• Compound Name: [3-[(3R,5aR,8aS,8bR)-3-[(Z)-4-(5-bromo-2-hydroxyphenyl)-3-pyridin-2-ylbut-3-enyl]-6,8-dioxo-4-propan-2-yl-1,3,5,5a,8a,8b-hexahydrofuro[3,4-e]isoindol-7-yl]phenyl]boronic acid
• PubChem CID: 135760144
• Molecular Formula: C34H34BBrN2O6
• Molecular Weight: 657.37 g/mol
• Exact Mass: 656.17
• IUPAC Name: [3-[(3R,5aR,8aS,8bR)-3-[(Z)-4-(5-bromo-2-hydroxyphenyl)-3-pyridin-2-ylbut-3-enyl]-6,8-dioxo-4-propan-2-yl-1,3,5,5a,8a,8b-hexahydrofuro[3,4-e]isoindol-7-yl]phenyl]boronic acid
• SMILES: CC(C)C1=C2[C@@H](CC/C(=C/c3cc(Br)ccc3O)c3ccccn3)OC[C@@H]2[C@@H]2C(=O)N(c3cccc(B(O)O)c3)C(=O)[C@@H]2C1
• InChI: InChI=1S/C34H34BBrN2O6/c1-19(2)25-17-26-32(34(41)38(33(26)40)24-7-5-6-22(16-24)35(42)43)27-18-44-30(31(25)27)12-9-20(28-8-3-4-13-37-28)14-21-15-23(36)10-11-29(21)39/h3-8,10-11,13-16,19,26-27,30,32,39,42-43H,9,12,17-18H2,1-2H3/b20-14-/t26-,27+,30-,32-/m1/s1
• InChIKey: VMEAREYOWMJHGQ-RADYFNNRSA-N
• XLogP: 4.73
• TPSA: 120.19 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	657.37
LogP ≤ 5	4.73
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

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-[(3R,5aR,8aS,8bR)-3-[(Z)-4-(5-bromo-2-hydroxyphenyl)-3-pyridin-2-ylbut-3-enyl]-6,8-dioxo-4-propan-2-yl-1,3,5,5a,8a,8b-hexahydrofuro[3,4-e]isoindol-7-yl]phenyl]boronic acid?

The IUPAC name of [3-[(3R,5aR,8aS,8bR)-3-[(Z)-4-(5-bromo-2-hydroxyphenyl)-3-pyridin-2-ylbut-3-enyl]-6,8-dioxo-4-propan-2-yl-1,3,5,5a,8a,8b-hexahydrofuro[3,4-e]isoindol-7-yl]phenyl]boronic acid (CID 135760144) is [3-[(3R,5aR,8aS,8bR)-3-[(Z)-4-(5-bromo-2-hydroxyphenyl)-3-pyridin-2-ylbut-3-enyl]-6,8-dioxo-4-propan-2-yl-1,3,5,5a,8a,8b-hexahydrofuro[3,4-e]isoindol-7-yl]phenyl]boronic acid.

What is the SMILES notation for [3-[(3R,5aR,8aS,8bR)-3-[(Z)-4-(5-bromo-2-hydroxyphenyl)-3-pyridin-2-ylbut-3-enyl]-6,8-dioxo-4-propan-2-yl-1,3,5,5a,8a,8b-hexahydrofuro[3,4-e]isoindol-7-yl]phenyl]boronic acid?

The canonical SMILES for [3-[(3R,5aR,8aS,8bR)-3-[(Z)-4-(5-bromo-2-hydroxyphenyl)-3-pyridin-2-ylbut-3-enyl]-6,8-dioxo-4-propan-2-yl-1,3,5,5a,8a,8b-hexahydrofuro[3,4-e]isoindol-7-yl]phenyl]boronic acid is CC(C)C1=C2[C@@H](CC/C(=C/c3cc(Br)ccc3O)c3ccccn3)OC[C@@H]2[C@@H]2C(=O)N(c3cccc(B(O)O)c3)C(=O)[C@@H]2C1.

What is the InChIKey of [3-[(3R,5aR,8aS,8bR)-3-[(Z)-4-(5-bromo-2-hydroxyphenyl)-3-pyridin-2-ylbut-3-enyl]-6,8-dioxo-4-propan-2-yl-1,3,5,5a,8a,8b-hexahydrofuro[3,4-e]isoindol-7-yl]phenyl]boronic acid?

The InChIKey is VMEAREYOWMJHGQ-RADYFNNRSA-N. The full InChI is InChI=1S/C34H34BBrN2O6/c1-19(2)25-17-26-32(34(41)38(33(26)40)24-7-5-6-22(16-24)35(42)43)27-18-44-30(31(25)27)12-9-20(28-8-3-4-13-37-28)14-21-15-23(36)10-11-29(21)39/h3-8,10-11,13-16,19,26-27,30,32,39,42-43H,9,12,17-18H2,1-2H3/b20-14-/t26-,27+,30-,32-/m1/s1.

What are the key properties of [3-[(3R,5aR,8aS,8bR)-3-[(Z)-4-(5-bromo-2-hydroxyphenyl)-3-pyridin-2-ylbut-3-enyl]-6,8-dioxo-4-propan-2-yl-1,3,5,5a,8a,8b-hexahydrofuro[3,4-e]isoindol-7-yl]phenyl]boronic acid?

[3-[(3R,5aR,8aS,8bR)-3-[(Z)-4-(5-bromo-2-hydroxyphenyl)-3-pyridin-2-ylbut-3-enyl]-6,8-dioxo-4-propan-2-yl-1,3,5,5a,8a,8b-hexahydrofuro[3,4-e]isoindol-7-yl]phenyl]boronic acid has a molecular weight of 657.37 g/mol, XLogP of 4.73, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [3-[(3R,5aR,8aS,8bR)-3-[(Z)-4-(5-bromo-2-hydroxyphenyl)-3-pyridin-2-ylbut-3-enyl]-6,8-dioxo-4-propan-2-yl-1,3,5,5a,8a,8b-hexahydrofuro[3,4-e]isoindol-7-yl]phenyl]boronic acid is sourced from PubChem (CID 135760144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).