tert-butyl-[(3R,4R,5E)-3,5-dimethyl-7-phenylhepta-1,5-dien-4-yl]oxy-diphenylsilane

C31H38OSi — CID 15321592

About tert-butyl-[(3R,4R,5E)-3,5-dimethyl-7-phenylhepta-1,5-dien-4-yl]oxy-diphenylsilane

tert-butyl-[(3R,4R,5E)-3,5-dimethyl-7-phenylhepta-1,5-dien-4-yl]oxy-diphenylsilane (PubChem CID 15321592) has the molecular formula C31H38OSi and a molecular weight of 454.73 g/mol. Its IUPAC name is tert-butyl-[(3R,4R,5E)-3,5-dimethyl-7-phenylhepta-1,5-dien-4-yl]oxy-diphenylsilane.

Molecular Properties

• Compound Name: tert-butyl-[(3R,4R,5E)-3,5-dimethyl-7-phenylhepta-1,5-dien-4-yl]oxy-diphenylsilane
• PubChem CID: 15321592
• Molecular Formula: C31H38OSi
• Molecular Weight: 454.73 g/mol
• Exact Mass: 454.27
• IUPAC Name: tert-butyl-[(3R,4R,5E)-3,5-dimethyl-7-phenylhepta-1,5-dien-4-yl]oxy-diphenylsilane
• SMILES: C=C[C@@H](C)[C@@H](O[Si](c1ccccc1)(c1ccccc1)C(C)(C)C)/C(C)=C/Cc1ccccc1
• InChI: InChI=1S/C31H38OSi/c1-7-25(2)30(26(3)23-24-27-17-11-8-12-18-27)32-33(31(4,5)6,28-19-13-9-14-20-28)29-21-15-10-16-22-29/h7-23,25,30H,1,24H2,2-6H3/b26-23+/t25-,30-/m1/s1
• InChIKey: FSQFANSUENNVBI-GZQLDUTHSA-N
• XLogP: 6.94
• TPSA: 9.23 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 9
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	454.73
LogP ≤ 5	6.94
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	1

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-[(3R,4R,5E)-3,5-dimethyl-7-phenylhepta-1,5-dien-4-yl]oxy-diphenylsilane?

The IUPAC name of tert-butyl-[(3R,4R,5E)-3,5-dimethyl-7-phenylhepta-1,5-dien-4-yl]oxy-diphenylsilane (CID 15321592) is tert-butyl-[(3R,4R,5E)-3,5-dimethyl-7-phenylhepta-1,5-dien-4-yl]oxy-diphenylsilane.

What is the SMILES notation for tert-butyl-[(3R,4R,5E)-3,5-dimethyl-7-phenylhepta-1,5-dien-4-yl]oxy-diphenylsilane?

The canonical SMILES for tert-butyl-[(3R,4R,5E)-3,5-dimethyl-7-phenylhepta-1,5-dien-4-yl]oxy-diphenylsilane is C=C[C@@H](C)[C@@H](O[Si](c1ccccc1)(c1ccccc1)C(C)(C)C)/C(C)=C/Cc1ccccc1.

What is the InChIKey of tert-butyl-[(3R,4R,5E)-3,5-dimethyl-7-phenylhepta-1,5-dien-4-yl]oxy-diphenylsilane?

The InChIKey is FSQFANSUENNVBI-GZQLDUTHSA-N. The full InChI is InChI=1S/C31H38OSi/c1-7-25(2)30(26(3)23-24-27-17-11-8-12-18-27)32-33(31(4,5)6,28-19-13-9-14-20-28)29-21-15-10-16-22-29/h7-23,25,30H,1,24H2,2-6H3/b26-23+/t25-,30-/m1/s1.

What are the key properties of tert-butyl-[(3R,4R,5E)-3,5-dimethyl-7-phenylhepta-1,5-dien-4-yl]oxy-diphenylsilane?

tert-butyl-[(3R,4R,5E)-3,5-dimethyl-7-phenylhepta-1,5-dien-4-yl]oxy-diphenylsilane has a molecular weight of 454.73 g/mol, XLogP of 6.94, 9 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl-[(3R,4R,5E)-3,5-dimethyl-7-phenylhepta-1,5-dien-4-yl]oxy-diphenylsilane is sourced from PubChem (CID 15321592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).