(4R,6aR,9aS,9bR)-8-[3,5-bis(trifluoromethyl)phenyl]-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-[(E)-4-(3-fluoro-4-hydroxyphenyl)-3-methylbut-3-enyl]-2-hydroxy-1,4,6,6a,9a,9b-hexahydrooxaborinino[4,5-e]isoindole-7,9-dione

C46H45BF7NO6Si — CID 23805161

About (4R,6aR,9aS,9bR)-8-[3,5-bis(trifluoromethyl)phenyl]-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-[(E)-4-(3-fluoro-4-hydroxyphenyl)-3-methylbut-3-enyl]-2-hydroxy-1,4,6,6a,9a,9b-hexahydrooxaborinino[4,5-e]isoindole-7,9-dione

(4R,6aR,9aS,9bR)-8-[3,5-bis(trifluoromethyl)phenyl]-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-[(E)-4-(3-fluoro-4-hydroxyphenyl)-3-methylbut-3-enyl]-2-hydroxy-1,4,6,6a,9a,9b-hexahydrooxaborinino[4,5-e]isoindole-7,9-dione (PubChem CID 23805161) has the molecular formula C46H45BF7NO6Si and a molecular weight of 879.75 g/mol. Its IUPAC name is (4R,6aR,9aS,9bR)-8-[3,5-bis(trifluoromethyl)phenyl]-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-[(E)-4-(3-fluoro-4-hydroxyphenyl)-3-methylbut-3-enyl]-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-[3,5-bis(trifluoromethyl)phenyl]-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-[(E)-4-(3-fluoro-4-hydroxyphenyl)-3-methylbut-3-enyl]-2-hydroxy-1,4,6,6a,9a,9b-hexahydrooxaborinino[4,5-e]isoindole-7,9-dione
• PubChem CID: 23805161
• Molecular Formula: C46H45BF7NO6Si
• Molecular Weight: 879.75 g/mol
• Exact Mass: 879.30
• IUPAC Name: (4R,6aR,9aS,9bR)-8-[3,5-bis(trifluoromethyl)phenyl]-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-[(E)-4-(3-fluoro-4-hydroxyphenyl)-3-methylbut-3-enyl]-2-hydroxy-1,4,6,6a,9a,9b-hexahydrooxaborinino[4,5-e]isoindole-7,9-dione
• SMILES: C/C(=C\c1ccc(O)c(F)c1)CC[C@H]1OB(O)C[C@H]2C1=C(CO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C)C[C@H]1C(=O)N(c3cc(C(F)(F)F)cc(C(F)(F)F)c3)C(=O)[C@H]12
• InChI: InChI=1S/C46H45BF7NO6Si/c1-27(19-28-16-17-38(56)37(48)20-28)15-18-39-40-29(26-60-62(44(2,3)4,33-11-7-5-8-12-33)34-13-9-6-10-14-34)21-35-41(36(40)25-47(59)61-39)43(58)55(42(35)57)32-23-30(45(49,50)51)22-31(24-32)46(52,53)54/h5-14,16-17,19-20,22-24,35-36,39,41,56,59H,15,18,21,25-26H2,1-4H3/b27-19+/t35-,36+,39-,41-/m1/s1
• InChIKey: ZERTVKKCZQWHKW-LCTAOYLSSA-N
• XLogP: 9.33
• TPSA: 96.30 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	879.75
LogP ≤ 5	9.33
H-Bond Donors ≤ 5	2
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'}

Frequently Asked Questions

What is the IUPAC name of (4R,6aR,9aS,9bR)-8-[3,5-bis(trifluoromethyl)phenyl]-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-[(E)-4-(3-fluoro-4-hydroxyphenyl)-3-methylbut-3-enyl]-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-[3,5-bis(trifluoromethyl)phenyl]-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-[(E)-4-(3-fluoro-4-hydroxyphenyl)-3-methylbut-3-enyl]-2-hydroxy-1,4,6,6a,9a,9b-hexahydrooxaborinino[4,5-e]isoindole-7,9-dione (CID 23805161) is (4R,6aR,9aS,9bR)-8-[3,5-bis(trifluoromethyl)phenyl]-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-[(E)-4-(3-fluoro-4-hydroxyphenyl)-3-methylbut-3-enyl]-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-[3,5-bis(trifluoromethyl)phenyl]-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-[(E)-4-(3-fluoro-4-hydroxyphenyl)-3-methylbut-3-enyl]-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-[3,5-bis(trifluoromethyl)phenyl]-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-[(E)-4-(3-fluoro-4-hydroxyphenyl)-3-methylbut-3-enyl]-2-hydroxy-1,4,6,6a,9a,9b-hexahydrooxaborinino[4,5-e]isoindole-7,9-dione is C/C(=C\c1ccc(O)c(F)c1)CC[C@H]1OB(O)C[C@H]2C1=C(CO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C)C[C@H]1C(=O)N(c3cc(C(F)(F)F)cc(C(F)(F)F)c3)C(=O)[C@H]12.

What is the InChIKey of (4R,6aR,9aS,9bR)-8-[3,5-bis(trifluoromethyl)phenyl]-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-[(E)-4-(3-fluoro-4-hydroxyphenyl)-3-methylbut-3-enyl]-2-hydroxy-1,4,6,6a,9a,9b-hexahydrooxaborinino[4,5-e]isoindole-7,9-dione?

The InChIKey is ZERTVKKCZQWHKW-LCTAOYLSSA-N. The full InChI is InChI=1S/C46H45BF7NO6Si/c1-27(19-28-16-17-38(56)37(48)20-28)15-18-39-40-29(26-60-62(44(2,3)4,33-11-7-5-8-12-33)34-13-9-6-10-14-34)21-35-41(36(40)25-47(59)61-39)43(58)55(42(35)57)32-23-30(45(49,50)51)22-31(24-32)46(52,53)54/h5-14,16-17,19-20,22-24,35-36,39,41,56,59H,15,18,21,25-26H2,1-4H3/b27-19+/t35-,36+,39-,41-/m1/s1.

What are the key properties of (4R,6aR,9aS,9bR)-8-[3,5-bis(trifluoromethyl)phenyl]-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-[(E)-4-(3-fluoro-4-hydroxyphenyl)-3-methylbut-3-enyl]-2-hydroxy-1,4,6,6a,9a,9b-hexahydrooxaborinino[4,5-e]isoindole-7,9-dione?

(4R,6aR,9aS,9bR)-8-[3,5-bis(trifluoromethyl)phenyl]-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-[(E)-4-(3-fluoro-4-hydroxyphenyl)-3-methylbut-3-enyl]-2-hydroxy-1,4,6,6a,9a,9b-hexahydrooxaborinino[4,5-e]isoindole-7,9-dione has a molecular weight of 879.75 g/mol, XLogP of 9.33, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (4R,6aR,9aS,9bR)-8-[3,5-bis(trifluoromethyl)phenyl]-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-[(E)-4-(3-fluoro-4-hydroxyphenyl)-3-methylbut-3-enyl]-2-hydroxy-1,4,6,6a,9a,9b-hexahydrooxaborinino[4,5-e]isoindole-7,9-dione is sourced from PubChem (CID 23805161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).