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

C48H49BBrNO6SSi — CID 23805216

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

(4R,6aR,9aS,9bR)-4-[(Z)-4-(5-bromo-2-hydroxyphenyl)-3-phenylbut-3-enyl]-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-2-hydroxy-8-(thiophen-2-ylmethyl)-1,4,6,6a,9a,9b-hexahydrooxaborinino[4,5-e]isoindole-7,9-dione (PubChem CID 23805216) has the molecular formula C48H49BBrNO6SSi and a molecular weight of 886.79 g/mol. Its IUPAC name is (4R,6aR,9aS,9bR)-4-[(Z)-4-(5-bromo-2-hydroxyphenyl)-3-phenylbut-3-enyl]-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-2-hydroxy-8-(thiophen-2-ylmethyl)-1,4,6,6a,9a,9b-hexahydrooxaborinino[4,5-e]isoindole-7,9-dione.

Molecular Properties

• Compound Name: (4R,6aR,9aS,9bR)-4-[(Z)-4-(5-bromo-2-hydroxyphenyl)-3-phenylbut-3-enyl]-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-2-hydroxy-8-(thiophen-2-ylmethyl)-1,4,6,6a,9a,9b-hexahydrooxaborinino[4,5-e]isoindole-7,9-dione
• PubChem CID: 23805216
• Molecular Formula: C48H49BBrNO6SSi
• Molecular Weight: 886.79 g/mol
• Exact Mass: 885.23
• IUPAC Name: (4R,6aR,9aS,9bR)-4-[(Z)-4-(5-bromo-2-hydroxyphenyl)-3-phenylbut-3-enyl]-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-2-hydroxy-8-(thiophen-2-ylmethyl)-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(Cc3cccs3)C(=O)[C@@H]2C1)(c1ccccc1)c1ccccc1
• InChI: InChI=1S/C48H49BBrNO6SSi/c1-48(2,3)59(38-17-9-5-10-18-38,39-19-11-6-12-20-39)56-31-35-28-40-45(47(54)51(46(40)53)30-37-16-13-25-58-37)41-29-49(55)57-43(44(35)41)24-21-33(32-14-7-4-8-15-32)26-34-27-36(50)22-23-42(34)52/h4-20,22-23,25-27,40-41,43,45,52,55H,21,24,28-31H2,1-3H3/b33-26-/t40-,41+,43-,45-/m1/s1
• InChIKey: DEVJHDHVPPSSCV-GQUWAXDTSA-N
• XLogP: 9.11
• TPSA: 96.30 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	886.79
LogP ≤ 5	9.11
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)-4-[(Z)-4-(5-bromo-2-hydroxyphenyl)-3-phenylbut-3-enyl]-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-2-hydroxy-8-(thiophen-2-ylmethyl)-1,4,6,6a,9a,9b-hexahydrooxaborinino[4,5-e]isoindole-7,9-dione?

The IUPAC name of (4R,6aR,9aS,9bR)-4-[(Z)-4-(5-bromo-2-hydroxyphenyl)-3-phenylbut-3-enyl]-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-2-hydroxy-8-(thiophen-2-ylmethyl)-1,4,6,6a,9a,9b-hexahydrooxaborinino[4,5-e]isoindole-7,9-dione (CID 23805216) is (4R,6aR,9aS,9bR)-4-[(Z)-4-(5-bromo-2-hydroxyphenyl)-3-phenylbut-3-enyl]-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-2-hydroxy-8-(thiophen-2-ylmethyl)-1,4,6,6a,9a,9b-hexahydrooxaborinino[4,5-e]isoindole-7,9-dione.

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

The canonical SMILES for (4R,6aR,9aS,9bR)-4-[(Z)-4-(5-bromo-2-hydroxyphenyl)-3-phenylbut-3-enyl]-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-2-hydroxy-8-(thiophen-2-ylmethyl)-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(Cc3cccs3)C(=O)[C@@H]2C1)(c1ccccc1)c1ccccc1.

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

The InChIKey is DEVJHDHVPPSSCV-GQUWAXDTSA-N. The full InChI is InChI=1S/C48H49BBrNO6SSi/c1-48(2,3)59(38-17-9-5-10-18-38,39-19-11-6-12-20-39)56-31-35-28-40-45(47(54)51(46(40)53)30-37-16-13-25-58-37)41-29-49(55)57-43(44(35)41)24-21-33(32-14-7-4-8-15-32)26-34-27-36(50)22-23-42(34)52/h4-20,22-23,25-27,40-41,43,45,52,55H,21,24,28-31H2,1-3H3/b33-26-/t40-,41+,43-,45-/m1/s1.

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

(4R,6aR,9aS,9bR)-4-[(Z)-4-(5-bromo-2-hydroxyphenyl)-3-phenylbut-3-enyl]-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-2-hydroxy-8-(thiophen-2-ylmethyl)-1,4,6,6a,9a,9b-hexahydrooxaborinino[4,5-e]isoindole-7,9-dione has a molecular weight of 886.79 g/mol, XLogP of 9.11, 12 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (4R,6aR,9aS,9bR)-4-[(Z)-4-(5-bromo-2-hydroxyphenyl)-3-phenylbut-3-enyl]-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-2-hydroxy-8-(thiophen-2-ylmethyl)-1,4,6,6a,9a,9b-hexahydrooxaborinino[4,5-e]isoindole-7,9-dione is sourced from PubChem (CID 23805216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).