[(E,3R)-7-bromo-1-[(4-methoxyphenyl)methoxy]-5-methylhept-5-en-3-yl]oxy-tert-butyl-dimethylsilane

C22H37BrO3Si — CID 59051507

About [(E,3R)-7-bromo-1-[(4-methoxyphenyl)methoxy]-5-methylhept-5-en-3-yl]oxy-tert-butyl-dimethylsilane

[(E,3R)-7-bromo-1-[(4-methoxyphenyl)methoxy]-5-methylhept-5-en-3-yl]oxy-tert-butyl-dimethylsilane (PubChem CID 59051507) has the molecular formula C22H37BrO3Si and a molecular weight of 457.53 g/mol. Its IUPAC name is [(E,3R)-7-bromo-1-[(4-methoxyphenyl)methoxy]-5-methylhept-5-en-3-yl]oxy-tert-butyl-dimethylsilane.

Molecular Properties

• Compound Name: [(E,3R)-7-bromo-1-[(4-methoxyphenyl)methoxy]-5-methylhept-5-en-3-yl]oxy-tert-butyl-dimethylsilane
• PubChem CID: 59051507
• Molecular Formula: C22H37BrO3Si
• Molecular Weight: 457.53 g/mol
• Exact Mass: 456.17
• IUPAC Name: [(E,3R)-7-bromo-1-[(4-methoxyphenyl)methoxy]-5-methylhept-5-en-3-yl]oxy-tert-butyl-dimethylsilane
• SMILES: COc1ccc(COCC[C@@H](C/C(C)=C/CBr)O[Si](C)(C)C(C)(C)C)cc1
• InChI: InChI=1S/C22H37BrO3Si/c1-18(12-14-23)16-21(26-27(6,7)22(2,3)4)13-15-25-17-19-8-10-20(24-5)11-9-19/h8-12,21H,13-17H2,1-7H3/b18-12+/t21-/m0/s1
• InChIKey: XVGGMNLHUPDTSD-QFTJCQGQSA-N
• XLogP: 6.72
• TPSA: 27.69 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 11
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	457.53
LogP ≤ 5	6.72
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(E,3R)-7-bromo-1-[(4-methoxyphenyl)methoxy]-5-methylhept-5-en-3-yl]oxy-tert-butyl-dimethylsilane?

The IUPAC name of [(E,3R)-7-bromo-1-[(4-methoxyphenyl)methoxy]-5-methylhept-5-en-3-yl]oxy-tert-butyl-dimethylsilane (CID 59051507) is [(E,3R)-7-bromo-1-[(4-methoxyphenyl)methoxy]-5-methylhept-5-en-3-yl]oxy-tert-butyl-dimethylsilane.

What is the SMILES notation for [(E,3R)-7-bromo-1-[(4-methoxyphenyl)methoxy]-5-methylhept-5-en-3-yl]oxy-tert-butyl-dimethylsilane?

The canonical SMILES for [(E,3R)-7-bromo-1-[(4-methoxyphenyl)methoxy]-5-methylhept-5-en-3-yl]oxy-tert-butyl-dimethylsilane is COc1ccc(COCC[C@@H](C/C(C)=C/CBr)O[Si](C)(C)C(C)(C)C)cc1.

What is the InChIKey of [(E,3R)-7-bromo-1-[(4-methoxyphenyl)methoxy]-5-methylhept-5-en-3-yl]oxy-tert-butyl-dimethylsilane?

The InChIKey is XVGGMNLHUPDTSD-QFTJCQGQSA-N. The full InChI is InChI=1S/C22H37BrO3Si/c1-18(12-14-23)16-21(26-27(6,7)22(2,3)4)13-15-25-17-19-8-10-20(24-5)11-9-19/h8-12,21H,13-17H2,1-7H3/b18-12+/t21-/m0/s1.

What are the key properties of [(E,3R)-7-bromo-1-[(4-methoxyphenyl)methoxy]-5-methylhept-5-en-3-yl]oxy-tert-butyl-dimethylsilane?

[(E,3R)-7-bromo-1-[(4-methoxyphenyl)methoxy]-5-methylhept-5-en-3-yl]oxy-tert-butyl-dimethylsilane has a molecular weight of 457.53 g/mol, XLogP of 6.72, 11 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for [(E,3R)-7-bromo-1-[(4-methoxyphenyl)methoxy]-5-methylhept-5-en-3-yl]oxy-tert-butyl-dimethylsilane is sourced from PubChem (CID 59051507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).