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

C44H53BClNO6Si — CID 23833935

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

(4R,6aR,9aS,9bR)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-[(E)-4-(2-chloro-4-hydroxyphenyl)-3-methylbut-3-enyl]-8-cyclohexyl-2-hydroxy-1,4,6,6a,9a,9b-hexahydrooxaborinino[4,5-e]isoindole-7,9-dione (PubChem CID 23833935) has the molecular formula C44H53BClNO6Si and a molecular weight of 766.26 g/mol. Its IUPAC name is (4R,6aR,9aS,9bR)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-[(E)-4-(2-chloro-4-hydroxyphenyl)-3-methylbut-3-enyl]-8-cyclohexyl-2-hydroxy-1,4,6,6a,9a,9b-hexahydrooxaborinino[4,5-e]isoindole-7,9-dione.

Molecular Properties

• Compound Name: (4R,6aR,9aS,9bR)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-[(E)-4-(2-chloro-4-hydroxyphenyl)-3-methylbut-3-enyl]-8-cyclohexyl-2-hydroxy-1,4,6,6a,9a,9b-hexahydrooxaborinino[4,5-e]isoindole-7,9-dione
• PubChem CID: 23833935
• Molecular Formula: C44H53BClNO6Si
• Molecular Weight: 766.26 g/mol
• Exact Mass: 765.34
• IUPAC Name: (4R,6aR,9aS,9bR)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-[(E)-4-(2-chloro-4-hydroxyphenyl)-3-methylbut-3-enyl]-8-cyclohexyl-2-hydroxy-1,4,6,6a,9a,9b-hexahydrooxaborinino[4,5-e]isoindole-7,9-dione
• SMILES: C/C(=C\c1ccc(O)cc1Cl)CC[C@H]1OB(O)C[C@H]2C1=C(CO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C)C[C@H]1C(=O)N(C3CCCCC3)C(=O)[C@H]12
• InChI: InChI=1S/C44H53BClNO6Si/c1-29(24-30-21-22-33(48)26-38(30)46)20-23-39-40-31(28-52-54(44(2,3)4,34-16-10-6-11-17-34)35-18-12-7-13-19-35)25-36-41(37(40)27-45(51)53-39)43(50)47(42(36)49)32-14-8-5-9-15-32/h6-7,10-13,16-19,21-22,24,26,32,36-37,39,41,48,51H,5,8-9,14-15,20,23,25,27-28H2,1-4H3/b29-24+/t36-,37+,39-,41-/m1/s1
• InChIKey: SDOJWNIZYSKGSS-UPUCDAJKSA-N
• XLogP: 7.94
• TPSA: 96.30 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	766.26
LogP ≤ 5	7.94
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)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-[(E)-4-(2-chloro-4-hydroxyphenyl)-3-methylbut-3-enyl]-8-cyclohexyl-2-hydroxy-1,4,6,6a,9a,9b-hexahydrooxaborinino[4,5-e]isoindole-7,9-dione?

The IUPAC name of (4R,6aR,9aS,9bR)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-[(E)-4-(2-chloro-4-hydroxyphenyl)-3-methylbut-3-enyl]-8-cyclohexyl-2-hydroxy-1,4,6,6a,9a,9b-hexahydrooxaborinino[4,5-e]isoindole-7,9-dione (CID 23833935) is (4R,6aR,9aS,9bR)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-[(E)-4-(2-chloro-4-hydroxyphenyl)-3-methylbut-3-enyl]-8-cyclohexyl-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)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-[(E)-4-(2-chloro-4-hydroxyphenyl)-3-methylbut-3-enyl]-8-cyclohexyl-2-hydroxy-1,4,6,6a,9a,9b-hexahydrooxaborinino[4,5-e]isoindole-7,9-dione?

The canonical SMILES for (4R,6aR,9aS,9bR)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-[(E)-4-(2-chloro-4-hydroxyphenyl)-3-methylbut-3-enyl]-8-cyclohexyl-2-hydroxy-1,4,6,6a,9a,9b-hexahydrooxaborinino[4,5-e]isoindole-7,9-dione is C/C(=C\c1ccc(O)cc1Cl)CC[C@H]1OB(O)C[C@H]2C1=C(CO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C)C[C@H]1C(=O)N(C3CCCCC3)C(=O)[C@H]12.

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

The InChIKey is SDOJWNIZYSKGSS-UPUCDAJKSA-N. The full InChI is InChI=1S/C44H53BClNO6Si/c1-29(24-30-21-22-33(48)26-38(30)46)20-23-39-40-31(28-52-54(44(2,3)4,34-16-10-6-11-17-34)35-18-12-7-13-19-35)25-36-41(37(40)27-45(51)53-39)43(50)47(42(36)49)32-14-8-5-9-15-32/h6-7,10-13,16-19,21-22,24,26,32,36-37,39,41,48,51H,5,8-9,14-15,20,23,25,27-28H2,1-4H3/b29-24+/t36-,37+,39-,41-/m1/s1.

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

(4R,6aR,9aS,9bR)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-[(E)-4-(2-chloro-4-hydroxyphenyl)-3-methylbut-3-enyl]-8-cyclohexyl-2-hydroxy-1,4,6,6a,9a,9b-hexahydrooxaborinino[4,5-e]isoindole-7,9-dione has a molecular weight of 766.26 g/mol, XLogP of 7.94, 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)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-[(E)-4-(2-chloro-4-hydroxyphenyl)-3-methylbut-3-enyl]-8-cyclohexyl-2-hydroxy-1,4,6,6a,9a,9b-hexahydrooxaborinino[4,5-e]isoindole-7,9-dione is sourced from PubChem (CID 23833935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).