(3R,5aR,8aS,8bR)-7-(1-benzylpiperidin-4-yl)-3-[(Z)-4-(5-bromo-2-hydroxyphenyl)-3-phenylbut-3-enyl]-4-[[tert-butyl(diphenyl)silyl]oxymethyl]-1,3,5,5a,8a,8b-hexahydrofuro[3,4-e]isoindole-6,8-dione

C55H59BrN2O5Si — CID 23834595

About (3R,5aR,8aS,8bR)-7-(1-benzylpiperidin-4-yl)-3-[(Z)-4-(5-bromo-2-hydroxyphenyl)-3-phenylbut-3-enyl]-4-[[tert-butyl(diphenyl)silyl]oxymethyl]-1,3,5,5a,8a,8b-hexahydrofuro[3,4-e]isoindole-6,8-dione

(3R,5aR,8aS,8bR)-7-(1-benzylpiperidin-4-yl)-3-[(Z)-4-(5-bromo-2-hydroxyphenyl)-3-phenylbut-3-enyl]-4-[[tert-butyl(diphenyl)silyl]oxymethyl]-1,3,5,5a,8a,8b-hexahydrofuro[3,4-e]isoindole-6,8-dione (PubChem CID 23834595) has the molecular formula C55H59BrN2O5Si and a molecular weight of 936.08 g/mol. Its IUPAC name is (3R,5aR,8aS,8bR)-7-(1-benzylpiperidin-4-yl)-3-[(Z)-4-(5-bromo-2-hydroxyphenyl)-3-phenylbut-3-enyl]-4-[[tert-butyl(diphenyl)silyl]oxymethyl]-1,3,5,5a,8a,8b-hexahydrofuro[3,4-e]isoindole-6,8-dione.

Molecular Properties

• Compound Name: (3R,5aR,8aS,8bR)-7-(1-benzylpiperidin-4-yl)-3-[(Z)-4-(5-bromo-2-hydroxyphenyl)-3-phenylbut-3-enyl]-4-[[tert-butyl(diphenyl)silyl]oxymethyl]-1,3,5,5a,8a,8b-hexahydrofuro[3,4-e]isoindole-6,8-dione
• PubChem CID: 23834595
• Molecular Formula: C55H59BrN2O5Si
• Molecular Weight: 936.08 g/mol
• Exact Mass: 934.34
• IUPAC Name: (3R,5aR,8aS,8bR)-7-(1-benzylpiperidin-4-yl)-3-[(Z)-4-(5-bromo-2-hydroxyphenyl)-3-phenylbut-3-enyl]-4-[[tert-butyl(diphenyl)silyl]oxymethyl]-1,3,5,5a,8a,8b-hexahydrofuro[3,4-e]isoindole-6,8-dione
• SMILES: CC(C)(C)[Si](OCC1=C2[C@@H](CC/C(=C/c3cc(Br)ccc3O)c3ccccc3)OC[C@@H]2[C@@H]2C(=O)N(C3CCN(Cc4ccccc4)CC3)C(=O)[C@@H]2C1)(c1ccccc1)c1ccccc1
• InChI: InChI=1S/C55H59BrN2O5Si/c1-55(2,3)64(45-20-12-6-13-21-45,46-22-14-7-15-23-46)63-36-42-34-47-52(54(61)58(53(47)60)44-28-30-57(31-29-44)35-38-16-8-4-9-17-38)48-37-62-50(51(42)48)27-24-40(39-18-10-5-11-19-39)32-41-33-43(56)25-26-49(41)59/h4-23,25-26,32-33,44,47-48,50,52,59H,24,27-31,34-37H2,1-3H3/b40-32-/t47-,48+,50-,52-/m1/s1
• InChIKey: LMJOGHQIXACFPJ-PMTXVIAQSA-N
• XLogP: 10.03
• TPSA: 79.31 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 13
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	936.08
LogP ≤ 5	10.03
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

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'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (3R,5aR,8aS,8bR)-7-(1-benzylpiperidin-4-yl)-3-[(Z)-4-(5-bromo-2-hydroxyphenyl)-3-phenylbut-3-enyl]-4-[[tert-butyl(diphenyl)silyl]oxymethyl]-1,3,5,5a,8a,8b-hexahydrofuro[3,4-e]isoindole-6,8-dione?

The IUPAC name of (3R,5aR,8aS,8bR)-7-(1-benzylpiperidin-4-yl)-3-[(Z)-4-(5-bromo-2-hydroxyphenyl)-3-phenylbut-3-enyl]-4-[[tert-butyl(diphenyl)silyl]oxymethyl]-1,3,5,5a,8a,8b-hexahydrofuro[3,4-e]isoindole-6,8-dione (CID 23834595) is (3R,5aR,8aS,8bR)-7-(1-benzylpiperidin-4-yl)-3-[(Z)-4-(5-bromo-2-hydroxyphenyl)-3-phenylbut-3-enyl]-4-[[tert-butyl(diphenyl)silyl]oxymethyl]-1,3,5,5a,8a,8b-hexahydrofuro[3,4-e]isoindole-6,8-dione.

What is the SMILES notation for (3R,5aR,8aS,8bR)-7-(1-benzylpiperidin-4-yl)-3-[(Z)-4-(5-bromo-2-hydroxyphenyl)-3-phenylbut-3-enyl]-4-[[tert-butyl(diphenyl)silyl]oxymethyl]-1,3,5,5a,8a,8b-hexahydrofuro[3,4-e]isoindole-6,8-dione?

The canonical SMILES for (3R,5aR,8aS,8bR)-7-(1-benzylpiperidin-4-yl)-3-[(Z)-4-(5-bromo-2-hydroxyphenyl)-3-phenylbut-3-enyl]-4-[[tert-butyl(diphenyl)silyl]oxymethyl]-1,3,5,5a,8a,8b-hexahydrofuro[3,4-e]isoindole-6,8-dione is CC(C)(C)[Si](OCC1=C2[C@@H](CC/C(=C/c3cc(Br)ccc3O)c3ccccc3)OC[C@@H]2[C@@H]2C(=O)N(C3CCN(Cc4ccccc4)CC3)C(=O)[C@@H]2C1)(c1ccccc1)c1ccccc1.

What is the InChIKey of (3R,5aR,8aS,8bR)-7-(1-benzylpiperidin-4-yl)-3-[(Z)-4-(5-bromo-2-hydroxyphenyl)-3-phenylbut-3-enyl]-4-[[tert-butyl(diphenyl)silyl]oxymethyl]-1,3,5,5a,8a,8b-hexahydrofuro[3,4-e]isoindole-6,8-dione?

The InChIKey is LMJOGHQIXACFPJ-PMTXVIAQSA-N. The full InChI is InChI=1S/C55H59BrN2O5Si/c1-55(2,3)64(45-20-12-6-13-21-45,46-22-14-7-15-23-46)63-36-42-34-47-52(54(61)58(53(47)60)44-28-30-57(31-29-44)35-38-16-8-4-9-17-38)48-37-62-50(51(42)48)27-24-40(39-18-10-5-11-19-39)32-41-33-43(56)25-26-49(41)59/h4-23,25-26,32-33,44,47-48,50,52,59H,24,27-31,34-37H2,1-3H3/b40-32-/t47-,48+,50-,52-/m1/s1.

What are the key properties of (3R,5aR,8aS,8bR)-7-(1-benzylpiperidin-4-yl)-3-[(Z)-4-(5-bromo-2-hydroxyphenyl)-3-phenylbut-3-enyl]-4-[[tert-butyl(diphenyl)silyl]oxymethyl]-1,3,5,5a,8a,8b-hexahydrofuro[3,4-e]isoindole-6,8-dione?

(3R,5aR,8aS,8bR)-7-(1-benzylpiperidin-4-yl)-3-[(Z)-4-(5-bromo-2-hydroxyphenyl)-3-phenylbut-3-enyl]-4-[[tert-butyl(diphenyl)silyl]oxymethyl]-1,3,5,5a,8a,8b-hexahydrofuro[3,4-e]isoindole-6,8-dione has a molecular weight of 936.08 g/mol, XLogP of 10.03, 13 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (3R,5aR,8aS,8bR)-7-(1-benzylpiperidin-4-yl)-3-[(Z)-4-(5-bromo-2-hydroxyphenyl)-3-phenylbut-3-enyl]-4-[[tert-butyl(diphenyl)silyl]oxymethyl]-1,3,5,5a,8a,8b-hexahydrofuro[3,4-e]isoindole-6,8-dione is sourced from PubChem (CID 23834595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).