(4R,6aR,9aS,9bR)-8-(4-anilinophenyl)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-2-hydroxy-4-[(Z)-4-(4-hydroxy-3-iodo-5-methoxyphenyl)-3-pyridin-2-ylbut-3-enyl]-1,4,6,6a,9a,9b-hexahydrooxaborinino[4,5-e]isoindole-7,9-dione

C55H55BIN3O7Si — CID 135569297

About (4R,6aR,9aS,9bR)-8-(4-anilinophenyl)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-2-hydroxy-4-[(Z)-4-(4-hydroxy-3-iodo-5-methoxyphenyl)-3-pyridin-2-ylbut-3-enyl]-1,4,6,6a,9a,9b-hexahydrooxaborinino[4,5-e]isoindole-7,9-dione

(4R,6aR,9aS,9bR)-8-(4-anilinophenyl)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-2-hydroxy-4-[(Z)-4-(4-hydroxy-3-iodo-5-methoxyphenyl)-3-pyridin-2-ylbut-3-enyl]-1,4,6,6a,9a,9b-hexahydrooxaborinino[4,5-e]isoindole-7,9-dione (PubChem CID 135569297) has the molecular formula C55H55BIN3O7Si and a molecular weight of 1035.86 g/mol. Its IUPAC name is (4R,6aR,9aS,9bR)-8-(4-anilinophenyl)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-2-hydroxy-4-[(Z)-4-(4-hydroxy-3-iodo-5-methoxyphenyl)-3-pyridin-2-ylbut-3-enyl]-1,4,6,6a,9a,9b-hexahydrooxaborinino[4,5-e]isoindole-7,9-dione.

Molecular Properties

• Compound Name: (4R,6aR,9aS,9bR)-8-(4-anilinophenyl)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-2-hydroxy-4-[(Z)-4-(4-hydroxy-3-iodo-5-methoxyphenyl)-3-pyridin-2-ylbut-3-enyl]-1,4,6,6a,9a,9b-hexahydrooxaborinino[4,5-e]isoindole-7,9-dione
• PubChem CID: 135569297
• Molecular Formula: C55H55BIN3O7Si
• Molecular Weight: 1035.86 g/mol
• Exact Mass: 1035.29
• IUPAC Name: (4R,6aR,9aS,9bR)-8-(4-anilinophenyl)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-2-hydroxy-4-[(Z)-4-(4-hydroxy-3-iodo-5-methoxyphenyl)-3-pyridin-2-ylbut-3-enyl]-1,4,6,6a,9a,9b-hexahydrooxaborinino[4,5-e]isoindole-7,9-dione
• SMILES: COc1cc(/C=C(/CC[C@H]2OB(O)C[C@H]3C2=C(CO[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)C[C@H]2C(=O)N(c4ccc(Nc5ccccc5)cc4)C(=O)[C@H]23)c2ccccn2)cc(I)c1O
• InChI: InChI=1S/C55H55BIN3O7Si/c1-55(2,3)68(42-18-10-6-11-19-42,43-20-12-7-13-21-43)66-35-38-33-44-51(54(63)60(53(44)62)41-26-24-40(25-27-41)59-39-16-8-5-9-17-39)45-34-56(64)67-48(50(38)45)28-23-37(47-22-14-15-29-58-47)30-36-31-46(57)52(61)49(32-36)65-4/h5-22,24-27,29-32,44-45,48,51,59,61,64H,23,28,33-35H2,1-4H3/b37-30-/t44-,45+,48-,51-/m1/s1
• InChIKey: LKNHSNLTKXRBDF-GTQPJEBISA-N
• XLogP: 10.04
• TPSA: 130.45 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 14
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1035.86
LogP ≤ 5	10.04
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'iodine', '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-(4-anilinophenyl)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-2-hydroxy-4-[(Z)-4-(4-hydroxy-3-iodo-5-methoxyphenyl)-3-pyridin-2-ylbut-3-enyl]-1,4,6,6a,9a,9b-hexahydrooxaborinino[4,5-e]isoindole-7,9-dione?

The IUPAC name of (4R,6aR,9aS,9bR)-8-(4-anilinophenyl)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-2-hydroxy-4-[(Z)-4-(4-hydroxy-3-iodo-5-methoxyphenyl)-3-pyridin-2-ylbut-3-enyl]-1,4,6,6a,9a,9b-hexahydrooxaborinino[4,5-e]isoindole-7,9-dione (CID 135569297) is (4R,6aR,9aS,9bR)-8-(4-anilinophenyl)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-2-hydroxy-4-[(Z)-4-(4-hydroxy-3-iodo-5-methoxyphenyl)-3-pyridin-2-ylbut-3-enyl]-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-(4-anilinophenyl)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-2-hydroxy-4-[(Z)-4-(4-hydroxy-3-iodo-5-methoxyphenyl)-3-pyridin-2-ylbut-3-enyl]-1,4,6,6a,9a,9b-hexahydrooxaborinino[4,5-e]isoindole-7,9-dione?

The canonical SMILES for (4R,6aR,9aS,9bR)-8-(4-anilinophenyl)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-2-hydroxy-4-[(Z)-4-(4-hydroxy-3-iodo-5-methoxyphenyl)-3-pyridin-2-ylbut-3-enyl]-1,4,6,6a,9a,9b-hexahydrooxaborinino[4,5-e]isoindole-7,9-dione is COc1cc(/C=C(/CC[C@H]2OB(O)C[C@H]3C2=C(CO[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)C[C@H]2C(=O)N(c4ccc(Nc5ccccc5)cc4)C(=O)[C@H]23)c2ccccn2)cc(I)c1O.

What is the InChIKey of (4R,6aR,9aS,9bR)-8-(4-anilinophenyl)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-2-hydroxy-4-[(Z)-4-(4-hydroxy-3-iodo-5-methoxyphenyl)-3-pyridin-2-ylbut-3-enyl]-1,4,6,6a,9a,9b-hexahydrooxaborinino[4,5-e]isoindole-7,9-dione?

The InChIKey is LKNHSNLTKXRBDF-GTQPJEBISA-N. The full InChI is InChI=1S/C55H55BIN3O7Si/c1-55(2,3)68(42-18-10-6-11-19-42,43-20-12-7-13-21-43)66-35-38-33-44-51(54(63)60(53(44)62)41-26-24-40(25-27-41)59-39-16-8-5-9-17-39)45-34-56(64)67-48(50(38)45)28-23-37(47-22-14-15-29-58-47)30-36-31-46(57)52(61)49(32-36)65-4/h5-22,24-27,29-32,44-45,48,51,59,61,64H,23,28,33-35H2,1-4H3/b37-30-/t44-,45+,48-,51-/m1/s1.

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

(4R,6aR,9aS,9bR)-8-(4-anilinophenyl)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-2-hydroxy-4-[(Z)-4-(4-hydroxy-3-iodo-5-methoxyphenyl)-3-pyridin-2-ylbut-3-enyl]-1,4,6,6a,9a,9b-hexahydrooxaborinino[4,5-e]isoindole-7,9-dione has a molecular weight of 1035.86 g/mol, XLogP of 10.04, 14 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (4R,6aR,9aS,9bR)-8-(4-anilinophenyl)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-2-hydroxy-4-[(Z)-4-(4-hydroxy-3-iodo-5-methoxyphenyl)-3-pyridin-2-ylbut-3-enyl]-1,4,6,6a,9a,9b-hexahydrooxaborinino[4,5-e]isoindole-7,9-dione is sourced from PubChem (CID 135569297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).