tert-butyl-[(3S,4S,5E)-7-[(4-methoxyphenyl)methoxy]-3,5-dimethylhepta-1,5-dien-4-yl]oxy-dimethylsilane

C23H38O3Si — CID 66938059

About tert-butyl-[(3S,4S,5E)-7-[(4-methoxyphenyl)methoxy]-3,5-dimethylhepta-1,5-dien-4-yl]oxy-dimethylsilane

tert-butyl-[(3S,4S,5E)-7-[(4-methoxyphenyl)methoxy]-3,5-dimethylhepta-1,5-dien-4-yl]oxy-dimethylsilane (PubChem CID 66938059) has the molecular formula C23H38O3Si and a molecular weight of 390.64 g/mol. Its IUPAC name is tert-butyl-[(3S,4S,5E)-7-[(4-methoxyphenyl)methoxy]-3,5-dimethylhepta-1,5-dien-4-yl]oxy-dimethylsilane.

Molecular Properties

• Compound Name: tert-butyl-[(3S,4S,5E)-7-[(4-methoxyphenyl)methoxy]-3,5-dimethylhepta-1,5-dien-4-yl]oxy-dimethylsilane
• PubChem CID: 66938059
• Molecular Formula: C23H38O3Si
• Molecular Weight: 390.64 g/mol
• Exact Mass: 390.26
• IUPAC Name: tert-butyl-[(3S,4S,5E)-7-[(4-methoxyphenyl)methoxy]-3,5-dimethylhepta-1,5-dien-4-yl]oxy-dimethylsilane
• SMILES: C=C[C@H](C)[C@H](O[Si](C)(C)C(C)(C)C)/C(C)=C/COCc1ccc(OC)cc1
• InChI: InChI=1S/C23H38O3Si/c1-10-18(2)22(26-27(8,9)23(4,5)6)19(3)15-16-25-17-20-11-13-21(24-7)14-12-20/h10-15,18,22H,1,16-17H2,2-9H3/b19-15+/t18-,22-/m0/s1
• InChIKey: GZWSDJAAHGMSHX-BMYIBGGLSA-N
• XLogP: 6.37
• TPSA: 27.69 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 10
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	390.64
LogP ≤ 5	6.37
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': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl-[(3S,4S,5E)-7-[(4-methoxyphenyl)methoxy]-3,5-dimethylhepta-1,5-dien-4-yl]oxy-dimethylsilane?

The IUPAC name of tert-butyl-[(3S,4S,5E)-7-[(4-methoxyphenyl)methoxy]-3,5-dimethylhepta-1,5-dien-4-yl]oxy-dimethylsilane (CID 66938059) is tert-butyl-[(3S,4S,5E)-7-[(4-methoxyphenyl)methoxy]-3,5-dimethylhepta-1,5-dien-4-yl]oxy-dimethylsilane.

What is the SMILES notation for tert-butyl-[(3S,4S,5E)-7-[(4-methoxyphenyl)methoxy]-3,5-dimethylhepta-1,5-dien-4-yl]oxy-dimethylsilane?

The canonical SMILES for tert-butyl-[(3S,4S,5E)-7-[(4-methoxyphenyl)methoxy]-3,5-dimethylhepta-1,5-dien-4-yl]oxy-dimethylsilane is C=C[C@H](C)[C@H](O[Si](C)(C)C(C)(C)C)/C(C)=C/COCc1ccc(OC)cc1.

What is the InChIKey of tert-butyl-[(3S,4S,5E)-7-[(4-methoxyphenyl)methoxy]-3,5-dimethylhepta-1,5-dien-4-yl]oxy-dimethylsilane?

The InChIKey is GZWSDJAAHGMSHX-BMYIBGGLSA-N. The full InChI is InChI=1S/C23H38O3Si/c1-10-18(2)22(26-27(8,9)23(4,5)6)19(3)15-16-25-17-20-11-13-21(24-7)14-12-20/h10-15,18,22H,1,16-17H2,2-9H3/b19-15+/t18-,22-/m0/s1.

What are the key properties of tert-butyl-[(3S,4S,5E)-7-[(4-methoxyphenyl)methoxy]-3,5-dimethylhepta-1,5-dien-4-yl]oxy-dimethylsilane?

tert-butyl-[(3S,4S,5E)-7-[(4-methoxyphenyl)methoxy]-3,5-dimethylhepta-1,5-dien-4-yl]oxy-dimethylsilane has a molecular weight of 390.64 g/mol, XLogP of 6.37, 10 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl-[(3S,4S,5E)-7-[(4-methoxyphenyl)methoxy]-3,5-dimethylhepta-1,5-dien-4-yl]oxy-dimethylsilane is sourced from PubChem (CID 66938059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).