(4R,6aR,9aS,9bR)-8-(1-benzylpiperidin-4-yl)-4-[(Z)-4-(5-bromo-2-hydroxyphenyl)-3-phenylbut-3-enyl]-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-2-hydroxy-1,4,6,6a,9a,9b-hexahydrooxaborinino[4,5-e]isoindole-7,9-dione

C55H60BBrN2O6Si — CID 23776111

About (4R,6aR,9aS,9bR)-8-(1-benzylpiperidin-4-yl)-4-[(Z)-4-(5-bromo-2-hydroxyphenyl)-3-phenylbut-3-enyl]-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-2-hydroxy-1,4,6,6a,9a,9b-hexahydrooxaborinino[4,5-e]isoindole-7,9-dione

(4R,6aR,9aS,9bR)-8-(1-benzylpiperidin-4-yl)-4-[(Z)-4-(5-bromo-2-hydroxyphenyl)-3-phenylbut-3-enyl]-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-2-hydroxy-1,4,6,6a,9a,9b-hexahydrooxaborinino[4,5-e]isoindole-7,9-dione (PubChem CID 23776111) has the molecular formula C55H60BBrN2O6Si and a molecular weight of 963.90 g/mol. Its IUPAC name is (4R,6aR,9aS,9bR)-8-(1-benzylpiperidin-4-yl)-4-[(Z)-4-(5-bromo-2-hydroxyphenyl)-3-phenylbut-3-enyl]-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-2-hydroxy-1,4,6,6a,9a,9b-hexahydrooxaborinino[4,5-e]isoindole-7,9-dione.

Molecular Properties

• Compound Name: (4R,6aR,9aS,9bR)-8-(1-benzylpiperidin-4-yl)-4-[(Z)-4-(5-bromo-2-hydroxyphenyl)-3-phenylbut-3-enyl]-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-2-hydroxy-1,4,6,6a,9a,9b-hexahydrooxaborinino[4,5-e]isoindole-7,9-dione
• PubChem CID: 23776111
• Molecular Formula: C55H60BBrN2O6Si
• Molecular Weight: 963.90 g/mol
• Exact Mass: 962.35
• IUPAC Name: (4R,6aR,9aS,9bR)-8-(1-benzylpiperidin-4-yl)-4-[(Z)-4-(5-bromo-2-hydroxyphenyl)-3-phenylbut-3-enyl]-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-2-hydroxy-1,4,6,6a,9a,9b-hexahydrooxaborinino[4,5-e]isoindole-7,9-dione
• SMILES: CC(C)(C)[Si](OCC1=C2[C@@H](CC/C(=C/c3cc(Br)ccc3O)c3ccccc3)OB(O)C[C@@H]2[C@@H]2C(=O)N(C3CCN(Cc4ccccc4)CC3)C(=O)[C@@H]2C1)(c1ccccc1)c1ccccc1
• InChI: InChI=1S/C55H60BBrN2O6Si/c1-55(2,3)66(45-20-12-6-13-21-45,46-22-14-7-15-23-46)64-37-42-34-47-52(54(62)59(53(47)61)44-28-30-58(31-29-44)36-38-16-8-4-9-17-38)48-35-56(63)65-50(51(42)48)27-24-40(39-18-10-5-11-19-39)32-41-33-43(57)25-26-49(41)60/h4-23,25-26,32-33,44,47-48,50,52,60,63H,24,27-31,34-37H2,1-3H3/b40-32-/t47-,48+,50-,52-/m1/s1
• InChIKey: APMYEXUJJARYHK-PMTXVIAQSA-N
• XLogP: 9.51
• TPSA: 99.54 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 13
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	963.90
LogP ≤ 5	9.51
H-Bond Donors ≤ 5	2
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'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (4R,6aR,9aS,9bR)-8-(1-benzylpiperidin-4-yl)-4-[(Z)-4-(5-bromo-2-hydroxyphenyl)-3-phenylbut-3-enyl]-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-2-hydroxy-1,4,6,6a,9a,9b-hexahydrooxaborinino[4,5-e]isoindole-7,9-dione?

The IUPAC name of (4R,6aR,9aS,9bR)-8-(1-benzylpiperidin-4-yl)-4-[(Z)-4-(5-bromo-2-hydroxyphenyl)-3-phenylbut-3-enyl]-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-2-hydroxy-1,4,6,6a,9a,9b-hexahydrooxaborinino[4,5-e]isoindole-7,9-dione (CID 23776111) is (4R,6aR,9aS,9bR)-8-(1-benzylpiperidin-4-yl)-4-[(Z)-4-(5-bromo-2-hydroxyphenyl)-3-phenylbut-3-enyl]-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-2-hydroxy-1,4,6,6a,9a,9b-hexahydrooxaborinino[4,5-e]isoindole-7,9-dione.

What is the SMILES notation for (4R,6aR,9aS,9bR)-8-(1-benzylpiperidin-4-yl)-4-[(Z)-4-(5-bromo-2-hydroxyphenyl)-3-phenylbut-3-enyl]-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-2-hydroxy-1,4,6,6a,9a,9b-hexahydrooxaborinino[4,5-e]isoindole-7,9-dione?

The canonical SMILES for (4R,6aR,9aS,9bR)-8-(1-benzylpiperidin-4-yl)-4-[(Z)-4-(5-bromo-2-hydroxyphenyl)-3-phenylbut-3-enyl]-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-2-hydroxy-1,4,6,6a,9a,9b-hexahydrooxaborinino[4,5-e]isoindole-7,9-dione is CC(C)(C)[Si](OCC1=C2[C@@H](CC/C(=C/c3cc(Br)ccc3O)c3ccccc3)OB(O)C[C@@H]2[C@@H]2C(=O)N(C3CCN(Cc4ccccc4)CC3)C(=O)[C@@H]2C1)(c1ccccc1)c1ccccc1.

What is the InChIKey of (4R,6aR,9aS,9bR)-8-(1-benzylpiperidin-4-yl)-4-[(Z)-4-(5-bromo-2-hydroxyphenyl)-3-phenylbut-3-enyl]-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-2-hydroxy-1,4,6,6a,9a,9b-hexahydrooxaborinino[4,5-e]isoindole-7,9-dione?

The InChIKey is APMYEXUJJARYHK-PMTXVIAQSA-N. The full InChI is InChI=1S/C55H60BBrN2O6Si/c1-55(2,3)66(45-20-12-6-13-21-45,46-22-14-7-15-23-46)64-37-42-34-47-52(54(62)59(53(47)61)44-28-30-58(31-29-44)36-38-16-8-4-9-17-38)48-35-56(63)65-50(51(42)48)27-24-40(39-18-10-5-11-19-39)32-41-33-43(57)25-26-49(41)60/h4-23,25-26,32-33,44,47-48,50,52,60,63H,24,27-31,34-37H2,1-3H3/b40-32-/t47-,48+,50-,52-/m1/s1.

What are the key properties of (4R,6aR,9aS,9bR)-8-(1-benzylpiperidin-4-yl)-4-[(Z)-4-(5-bromo-2-hydroxyphenyl)-3-phenylbut-3-enyl]-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-2-hydroxy-1,4,6,6a,9a,9b-hexahydrooxaborinino[4,5-e]isoindole-7,9-dione?

(4R,6aR,9aS,9bR)-8-(1-benzylpiperidin-4-yl)-4-[(Z)-4-(5-bromo-2-hydroxyphenyl)-3-phenylbut-3-enyl]-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-2-hydroxy-1,4,6,6a,9a,9b-hexahydrooxaborinino[4,5-e]isoindole-7,9-dione has a molecular weight of 963.90 g/mol, XLogP of 9.51, 13 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (4R,6aR,9aS,9bR)-8-(1-benzylpiperidin-4-yl)-4-[(Z)-4-(5-bromo-2-hydroxyphenyl)-3-phenylbut-3-enyl]-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-2-hydroxy-1,4,6,6a,9a,9b-hexahydrooxaborinino[4,5-e]isoindole-7,9-dione is sourced from PubChem (CID 23776111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).