tert-butyl-dimethyl-[(2S,4R)-1-phenyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)hept-6-en-2-yl]oxysilane

C25H43BO3Si — CID 154712140

About tert-butyl-dimethyl-[(2S,4R)-1-phenyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)hept-6-en-2-yl]oxysilane

tert-butyl-dimethyl-[(2S,4R)-1-phenyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)hept-6-en-2-yl]oxysilane (PubChem CID 154712140) has the molecular formula C25H43BO3Si and a molecular weight of 430.51 g/mol. Its IUPAC name is tert-butyl-dimethyl-[(2S,4R)-1-phenyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)hept-6-en-2-yl]oxysilane.

Molecular Properties

• Compound Name: tert-butyl-dimethyl-[(2S,4R)-1-phenyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)hept-6-en-2-yl]oxysilane
• PubChem CID: 154712140
• Molecular Formula: C25H43BO3Si
• Molecular Weight: 430.51 g/mol
• Exact Mass: 430.31
• IUPAC Name: tert-butyl-dimethyl-[(2S,4R)-1-phenyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)hept-6-en-2-yl]oxysilane
• SMILES: C=CC[C@H](C[C@@H](Cc1ccccc1)O[Si](C)(C)C(C)(C)C)B1OC(C)(C)C(C)(C)O1
• InChI: InChI=1S/C25H43BO3Si/c1-11-15-21(26-28-24(5,6)25(7,8)29-26)19-22(18-20-16-13-12-14-17-20)27-30(9,10)23(2,3)4/h11-14,16-17,21-22H,1,15,18-19H2,2-10H3/t21-,22-/m1/s1
• InChIKey: IMESYJBUGWZMIU-FGZHOGPDSA-N
• XLogP: 7.05
• TPSA: 27.69 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 9
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	430.51
LogP ≤ 5	7.05
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl-dimethyl-[(2S,4R)-1-phenyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)hept-6-en-2-yl]oxysilane?

The IUPAC name of tert-butyl-dimethyl-[(2S,4R)-1-phenyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)hept-6-en-2-yl]oxysilane (CID 154712140) is tert-butyl-dimethyl-[(2S,4R)-1-phenyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)hept-6-en-2-yl]oxysilane.

What is the SMILES notation for tert-butyl-dimethyl-[(2S,4R)-1-phenyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)hept-6-en-2-yl]oxysilane?

The canonical SMILES for tert-butyl-dimethyl-[(2S,4R)-1-phenyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)hept-6-en-2-yl]oxysilane is C=CC[C@H](C[C@@H](Cc1ccccc1)O[Si](C)(C)C(C)(C)C)B1OC(C)(C)C(C)(C)O1.

What is the InChIKey of tert-butyl-dimethyl-[(2S,4R)-1-phenyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)hept-6-en-2-yl]oxysilane?

The InChIKey is IMESYJBUGWZMIU-FGZHOGPDSA-N. The full InChI is InChI=1S/C25H43BO3Si/c1-11-15-21(26-28-24(5,6)25(7,8)29-26)19-22(18-20-16-13-12-14-17-20)27-30(9,10)23(2,3)4/h11-14,16-17,21-22H,1,15,18-19H2,2-10H3/t21-,22-/m1/s1.

What are the key properties of tert-butyl-dimethyl-[(2S,4R)-1-phenyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)hept-6-en-2-yl]oxysilane?

tert-butyl-dimethyl-[(2S,4R)-1-phenyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)hept-6-en-2-yl]oxysilane has a molecular weight of 430.51 g/mol, XLogP of 7.05, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl-dimethyl-[(2S,4R)-1-phenyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)hept-6-en-2-yl]oxysilane is sourced from PubChem (CID 154712140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).