tert-butyl-[(2S)-1-[(4E,6E,8E)-dodeca-4,6,8-trienoxy]-3-[(4-methoxyphenyl)methoxy]propan-2-yl]oxy-diphenylsilane

C39H52O4Si — CID 10793853

About tert-butyl-[(2S)-1-[(4E,6E,8E)-dodeca-4,6,8-trienoxy]-3-[(4-methoxyphenyl)methoxy]propan-2-yl]oxy-diphenylsilane

tert-butyl-[(2S)-1-[(4E,6E,8E)-dodeca-4,6,8-trienoxy]-3-[(4-methoxyphenyl)methoxy]propan-2-yl]oxy-diphenylsilane (PubChem CID 10793853) has the molecular formula C39H52O4Si and a molecular weight of 612.93 g/mol. Its IUPAC name is tert-butyl-[(2S)-1-[(4E,6E,8E)-dodeca-4,6,8-trienoxy]-3-[(4-methoxyphenyl)methoxy]propan-2-yl]oxy-diphenylsilane.

Molecular Properties

• Compound Name: tert-butyl-[(2S)-1-[(4E,6E,8E)-dodeca-4,6,8-trienoxy]-3-[(4-methoxyphenyl)methoxy]propan-2-yl]oxy-diphenylsilane
• PubChem CID: 10793853
• Molecular Formula: C39H52O4Si
• Molecular Weight: 612.93 g/mol
• Exact Mass: 612.36
• IUPAC Name: tert-butyl-[(2S)-1-[(4E,6E,8E)-dodeca-4,6,8-trienoxy]-3-[(4-methoxyphenyl)methoxy]propan-2-yl]oxy-diphenylsilane
• SMILES: CCC/C=C/C=C/C=C/CCCOC[C@@H](COCc1ccc(OC)cc1)O[Si](c1ccccc1)(c1ccccc1)C(C)(C)C
• InChI: InChI=1S/C39H52O4Si/c1-6-7-8-9-10-11-12-13-14-21-30-41-32-36(33-42-31-34-26-28-35(40-5)29-27-34)43-44(39(2,3)4,37-22-17-15-18-23-37)38-24-19-16-20-25-38/h8-13,15-20,22-29,36H,6-7,14,21,30-33H2,1-5H3/b9-8+,11-10+,13-12+/t36-/m0/s1
• InChIKey: IJCVKYLMKJMZLR-CIOYSZNJSA-N
• XLogP: 8.42
• TPSA: 36.92 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 19
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	612.93
LogP ≤ 5	8.42
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl-[(2S)-1-[(4E,6E,8E)-dodeca-4,6,8-trienoxy]-3-[(4-methoxyphenyl)methoxy]propan-2-yl]oxy-diphenylsilane?

The IUPAC name of tert-butyl-[(2S)-1-[(4E,6E,8E)-dodeca-4,6,8-trienoxy]-3-[(4-methoxyphenyl)methoxy]propan-2-yl]oxy-diphenylsilane (CID 10793853) is tert-butyl-[(2S)-1-[(4E,6E,8E)-dodeca-4,6,8-trienoxy]-3-[(4-methoxyphenyl)methoxy]propan-2-yl]oxy-diphenylsilane.

What is the SMILES notation for tert-butyl-[(2S)-1-[(4E,6E,8E)-dodeca-4,6,8-trienoxy]-3-[(4-methoxyphenyl)methoxy]propan-2-yl]oxy-diphenylsilane?

The canonical SMILES for tert-butyl-[(2S)-1-[(4E,6E,8E)-dodeca-4,6,8-trienoxy]-3-[(4-methoxyphenyl)methoxy]propan-2-yl]oxy-diphenylsilane is CCC/C=C/C=C/C=C/CCCOC[C@@H](COCc1ccc(OC)cc1)O[Si](c1ccccc1)(c1ccccc1)C(C)(C)C.

What is the InChIKey of tert-butyl-[(2S)-1-[(4E,6E,8E)-dodeca-4,6,8-trienoxy]-3-[(4-methoxyphenyl)methoxy]propan-2-yl]oxy-diphenylsilane?

The InChIKey is IJCVKYLMKJMZLR-CIOYSZNJSA-N. The full InChI is InChI=1S/C39H52O4Si/c1-6-7-8-9-10-11-12-13-14-21-30-41-32-36(33-42-31-34-26-28-35(40-5)29-27-34)43-44(39(2,3)4,37-22-17-15-18-23-37)38-24-19-16-20-25-38/h8-13,15-20,22-29,36H,6-7,14,21,30-33H2,1-5H3/b9-8+,11-10+,13-12+/t36-/m0/s1.

What are the key properties of tert-butyl-[(2S)-1-[(4E,6E,8E)-dodeca-4,6,8-trienoxy]-3-[(4-methoxyphenyl)methoxy]propan-2-yl]oxy-diphenylsilane?

tert-butyl-[(2S)-1-[(4E,6E,8E)-dodeca-4,6,8-trienoxy]-3-[(4-methoxyphenyl)methoxy]propan-2-yl]oxy-diphenylsilane has a molecular weight of 612.93 g/mol, XLogP of 8.42, 19 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl-[(2S)-1-[(4E,6E,8E)-dodeca-4,6,8-trienoxy]-3-[(4-methoxyphenyl)methoxy]propan-2-yl]oxy-diphenylsilane is sourced from PubChem (CID 10793853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).