[(E)-4-[(4R,5R)-4,5-bis[methoxy(diphenyl)methyl]-1,3,2-dioxaborolan-2-yl]-2-methylbut-3-en-2-yl]oxy-tert-butyl-dimethylsilane

C41H51BO5Si — CID 72735741

About [(E)-4-[(4R,5R)-4,5-bis[methoxy(diphenyl)methyl]-1,3,2-dioxaborolan-2-yl]-2-methylbut-3-en-2-yl]oxy-tert-butyl-dimethylsilane

[(E)-4-[(4R,5R)-4,5-bis[methoxy(diphenyl)methyl]-1,3,2-dioxaborolan-2-yl]-2-methylbut-3-en-2-yl]oxy-tert-butyl-dimethylsilane (PubChem CID 72735741) has the molecular formula C41H51BO5Si and a molecular weight of 662.75 g/mol. Its IUPAC name is [(E)-4-[(4R,5R)-4,5-bis[methoxy(diphenyl)methyl]-1,3,2-dioxaborolan-2-yl]-2-methylbut-3-en-2-yl]oxy-tert-butyl-dimethylsilane.

Molecular Properties

• Compound Name: [(E)-4-[(4R,5R)-4,5-bis[methoxy(diphenyl)methyl]-1,3,2-dioxaborolan-2-yl]-2-methylbut-3-en-2-yl]oxy-tert-butyl-dimethylsilane
• PubChem CID: 72735741
• Molecular Formula: C41H51BO5Si
• Molecular Weight: 662.75 g/mol
• Exact Mass: 662.36
• IUPAC Name: [(E)-4-[(4R,5R)-4,5-bis[methoxy(diphenyl)methyl]-1,3,2-dioxaborolan-2-yl]-2-methylbut-3-en-2-yl]oxy-tert-butyl-dimethylsilane
• SMILES: COC(c1ccccc1)(c1ccccc1)[C@@H]1OB(/C=C/C(C)(C)O[Si](C)(C)C(C)(C)C)O[C@H]1C(OC)(c1ccccc1)c1ccccc1
• InChI: InChI=1S/C41H51BO5Si/c1-38(2,3)48(8,9)47-39(4,5)30-31-42-45-36(40(43-6,32-22-14-10-15-23-32)33-24-16-11-17-25-33)37(46-42)41(44-7,34-26-18-12-19-27-34)35-28-20-13-21-29-35/h10-31,36-37H,1-9H3/b31-30+/t36-,37-/m1/s1
• InChIKey: QJFOZZBYWUWHAK-SPFIXNSASA-N
• XLogP: 9.33
• TPSA: 46.15 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 12
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	662.75
LogP ≤ 5	9.33
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(E)-4-[(4R,5R)-4,5-bis[methoxy(diphenyl)methyl]-1,3,2-dioxaborolan-2-yl]-2-methylbut-3-en-2-yl]oxy-tert-butyl-dimethylsilane?

The IUPAC name of [(E)-4-[(4R,5R)-4,5-bis[methoxy(diphenyl)methyl]-1,3,2-dioxaborolan-2-yl]-2-methylbut-3-en-2-yl]oxy-tert-butyl-dimethylsilane (CID 72735741) is [(E)-4-[(4R,5R)-4,5-bis[methoxy(diphenyl)methyl]-1,3,2-dioxaborolan-2-yl]-2-methylbut-3-en-2-yl]oxy-tert-butyl-dimethylsilane.

What is the SMILES notation for [(E)-4-[(4R,5R)-4,5-bis[methoxy(diphenyl)methyl]-1,3,2-dioxaborolan-2-yl]-2-methylbut-3-en-2-yl]oxy-tert-butyl-dimethylsilane?

The canonical SMILES for [(E)-4-[(4R,5R)-4,5-bis[methoxy(diphenyl)methyl]-1,3,2-dioxaborolan-2-yl]-2-methylbut-3-en-2-yl]oxy-tert-butyl-dimethylsilane is COC(c1ccccc1)(c1ccccc1)[C@@H]1OB(/C=C/C(C)(C)O[Si](C)(C)C(C)(C)C)O[C@H]1C(OC)(c1ccccc1)c1ccccc1.

What is the InChIKey of [(E)-4-[(4R,5R)-4,5-bis[methoxy(diphenyl)methyl]-1,3,2-dioxaborolan-2-yl]-2-methylbut-3-en-2-yl]oxy-tert-butyl-dimethylsilane?

The InChIKey is QJFOZZBYWUWHAK-SPFIXNSASA-N. The full InChI is InChI=1S/C41H51BO5Si/c1-38(2,3)48(8,9)47-39(4,5)30-31-42-45-36(40(43-6,32-22-14-10-15-23-32)33-24-16-11-17-25-33)37(46-42)41(44-7,34-26-18-12-19-27-34)35-28-20-13-21-29-35/h10-31,36-37H,1-9H3/b31-30+/t36-,37-/m1/s1.

What are the key properties of [(E)-4-[(4R,5R)-4,5-bis[methoxy(diphenyl)methyl]-1,3,2-dioxaborolan-2-yl]-2-methylbut-3-en-2-yl]oxy-tert-butyl-dimethylsilane?

[(E)-4-[(4R,5R)-4,5-bis[methoxy(diphenyl)methyl]-1,3,2-dioxaborolan-2-yl]-2-methylbut-3-en-2-yl]oxy-tert-butyl-dimethylsilane has a molecular weight of 662.75 g/mol, XLogP of 9.33, 12 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [(E)-4-[(4R,5R)-4,5-bis[methoxy(diphenyl)methyl]-1,3,2-dioxaborolan-2-yl]-2-methylbut-3-en-2-yl]oxy-tert-butyl-dimethylsilane is sourced from PubChem (CID 72735741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).