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

C47H55BN2O7Si — CID 23890018

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

(4R,6aR,9aS,9bR)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-8-cyclohexyl-2-hydroxy-4-[(Z)-4-[5-(hydroxymethyl)furan-2-yl]-3-pyridin-2-ylbut-3-enyl]-1,4,6,6a,9a,9b-hexahydrooxaborinino[4,5-e]isoindole-7,9-dione (PubChem CID 23890018) has the molecular formula C47H55BN2O7Si and a molecular weight of 798.86 g/mol. Its IUPAC name is (4R,6aR,9aS,9bR)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-8-cyclohexyl-2-hydroxy-4-[(Z)-4-[5-(hydroxymethyl)furan-2-yl]-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)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-8-cyclohexyl-2-hydroxy-4-[(Z)-4-[5-(hydroxymethyl)furan-2-yl]-3-pyridin-2-ylbut-3-enyl]-1,4,6,6a,9a,9b-hexahydrooxaborinino[4,5-e]isoindole-7,9-dione
• PubChem CID: 23890018
• Molecular Formula: C47H55BN2O7Si
• Molecular Weight: 798.86 g/mol
• Exact Mass: 798.39
• IUPAC Name: (4R,6aR,9aS,9bR)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-8-cyclohexyl-2-hydroxy-4-[(Z)-4-[5-(hydroxymethyl)furan-2-yl]-3-pyridin-2-ylbut-3-enyl]-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/c3ccc(CO)o3)c3ccccn3)OB(O)C[C@@H]2[C@@H]2C(=O)N(C3CCCCC3)C(=O)[C@@H]2C1)(c1ccccc1)c1ccccc1
• InChI: InChI=1S/C47H55BN2O7Si/c1-47(2,3)58(37-17-9-5-10-18-37,38-19-11-6-12-20-38)55-31-33-28-39-44(46(53)50(45(39)52)34-15-7-4-8-16-34)40-29-48(54)57-42(43(33)40)25-22-32(41-21-13-14-26-49-41)27-35-23-24-36(30-51)56-35/h5-6,9-14,17-21,23-24,26-27,34,39-40,42,44,51,54H,4,7-8,15-16,22,25,28-31H2,1-3H3/b32-27-/t39-,40+,42-,44-/m1/s1
• InChIKey: YDYDDWSKSTUDON-BWPDQZRRSA-N
• XLogP: 7.19
• TPSA: 122.33 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	798.86
LogP ≤ 5	7.19
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

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]-8-cyclohexyl-2-hydroxy-4-[(Z)-4-[5-(hydroxymethyl)furan-2-yl]-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)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-8-cyclohexyl-2-hydroxy-4-[(Z)-4-[5-(hydroxymethyl)furan-2-yl]-3-pyridin-2-ylbut-3-enyl]-1,4,6,6a,9a,9b-hexahydrooxaborinino[4,5-e]isoindole-7,9-dione (CID 23890018) is (4R,6aR,9aS,9bR)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-8-cyclohexyl-2-hydroxy-4-[(Z)-4-[5-(hydroxymethyl)furan-2-yl]-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)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-8-cyclohexyl-2-hydroxy-4-[(Z)-4-[5-(hydroxymethyl)furan-2-yl]-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)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-8-cyclohexyl-2-hydroxy-4-[(Z)-4-[5-(hydroxymethyl)furan-2-yl]-3-pyridin-2-ylbut-3-enyl]-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/c3ccc(CO)o3)c3ccccn3)OB(O)C[C@@H]2[C@@H]2C(=O)N(C3CCCCC3)C(=O)[C@@H]2C1)(c1ccccc1)c1ccccc1.

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

The InChIKey is YDYDDWSKSTUDON-BWPDQZRRSA-N. The full InChI is InChI=1S/C47H55BN2O7Si/c1-47(2,3)58(37-17-9-5-10-18-37,38-19-11-6-12-20-38)55-31-33-28-39-44(46(53)50(45(39)52)34-15-7-4-8-16-34)40-29-48(54)57-42(43(33)40)25-22-32(41-21-13-14-26-49-41)27-35-23-24-36(30-51)56-35/h5-6,9-14,17-21,23-24,26-27,34,39-40,42,44,51,54H,4,7-8,15-16,22,25,28-31H2,1-3H3/b32-27-/t39-,40+,42-,44-/m1/s1.

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

(4R,6aR,9aS,9bR)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-8-cyclohexyl-2-hydroxy-4-[(Z)-4-[5-(hydroxymethyl)furan-2-yl]-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 798.86 g/mol, XLogP of 7.19, 12 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (4R,6aR,9aS,9bR)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-8-cyclohexyl-2-hydroxy-4-[(Z)-4-[5-(hydroxymethyl)furan-2-yl]-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 23890018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).