tert-butyl-[(3E,6E,8E,12S)-14-[tert-butyl(dimethyl)silyl]oxy-4,6,12-trimethyltetradeca-3,6,8-trienoxy]-diphenylsilane

C39H62O2Si2 — CID 11072197

About tert-butyl-[(3E,6E,8E,12S)-14-[tert-butyl(dimethyl)silyl]oxy-4,6,12-trimethyltetradeca-3,6,8-trienoxy]-diphenylsilane

tert-butyl-[(3E,6E,8E,12S)-14-[tert-butyl(dimethyl)silyl]oxy-4,6,12-trimethyltetradeca-3,6,8-trienoxy]-diphenylsilane (PubChem CID 11072197) has the molecular formula C39H62O2Si2 and a molecular weight of 619.10 g/mol. Its IUPAC name is tert-butyl-[(3E,6E,8E,12S)-14-[tert-butyl(dimethyl)silyl]oxy-4,6,12-trimethyltetradeca-3,6,8-trienoxy]-diphenylsilane.

Molecular Properties

• Compound Name: tert-butyl-[(3E,6E,8E,12S)-14-[tert-butyl(dimethyl)silyl]oxy-4,6,12-trimethyltetradeca-3,6,8-trienoxy]-diphenylsilane
• PubChem CID: 11072197
• Molecular Formula: C39H62O2Si2
• Molecular Weight: 619.10 g/mol
• Exact Mass: 618.43
• IUPAC Name: tert-butyl-[(3E,6E,8E,12S)-14-[tert-butyl(dimethyl)silyl]oxy-4,6,12-trimethyltetradeca-3,6,8-trienoxy]-diphenylsilane
• SMILES: C/C(=C\C=C\CC[C@H](C)CCO[Si](C)(C)C(C)(C)C)C/C(C)=C/CCO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C
• InChI: InChI=1S/C39H62O2Si2/c1-33(29-31-40-42(10,11)38(4,5)6)22-15-12-16-23-34(2)32-35(3)24-21-30-41-43(39(7,8)9,36-25-17-13-18-26-36)37-27-19-14-20-28-37/h12-14,16-20,23-28,33H,15,21-22,29-32H2,1-11H3/b16-12+,34-23+,35-24+/t33-/m0/s1
• InChIKey: OLKGPKFQTPOXQN-YBFBFQJASA-N
• XLogP: 10.62
• TPSA: 18.46 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 16
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	619.10
LogP ≤ 5	10.62
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

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'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl-[(3E,6E,8E,12S)-14-[tert-butyl(dimethyl)silyl]oxy-4,6,12-trimethyltetradeca-3,6,8-trienoxy]-diphenylsilane?

The IUPAC name of tert-butyl-[(3E,6E,8E,12S)-14-[tert-butyl(dimethyl)silyl]oxy-4,6,12-trimethyltetradeca-3,6,8-trienoxy]-diphenylsilane (CID 11072197) is tert-butyl-[(3E,6E,8E,12S)-14-[tert-butyl(dimethyl)silyl]oxy-4,6,12-trimethyltetradeca-3,6,8-trienoxy]-diphenylsilane.

What is the SMILES notation for tert-butyl-[(3E,6E,8E,12S)-14-[tert-butyl(dimethyl)silyl]oxy-4,6,12-trimethyltetradeca-3,6,8-trienoxy]-diphenylsilane?

The canonical SMILES for tert-butyl-[(3E,6E,8E,12S)-14-[tert-butyl(dimethyl)silyl]oxy-4,6,12-trimethyltetradeca-3,6,8-trienoxy]-diphenylsilane is C/C(=C\C=C\CC[C@H](C)CCO[Si](C)(C)C(C)(C)C)C/C(C)=C/CCO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C.

What is the InChIKey of tert-butyl-[(3E,6E,8E,12S)-14-[tert-butyl(dimethyl)silyl]oxy-4,6,12-trimethyltetradeca-3,6,8-trienoxy]-diphenylsilane?

The InChIKey is OLKGPKFQTPOXQN-YBFBFQJASA-N. The full InChI is InChI=1S/C39H62O2Si2/c1-33(29-31-40-42(10,11)38(4,5)6)22-15-12-16-23-34(2)32-35(3)24-21-30-41-43(39(7,8)9,36-25-17-13-18-26-36)37-27-19-14-20-28-37/h12-14,16-20,23-28,33H,15,21-22,29-32H2,1-11H3/b16-12+,34-23+,35-24+/t33-/m0/s1.

What are the key properties of tert-butyl-[(3E,6E,8E,12S)-14-[tert-butyl(dimethyl)silyl]oxy-4,6,12-trimethyltetradeca-3,6,8-trienoxy]-diphenylsilane?

tert-butyl-[(3E,6E,8E,12S)-14-[tert-butyl(dimethyl)silyl]oxy-4,6,12-trimethyltetradeca-3,6,8-trienoxy]-diphenylsilane has a molecular weight of 619.10 g/mol, XLogP of 10.62, 16 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl-[(3E,6E,8E,12S)-14-[tert-butyl(dimethyl)silyl]oxy-4,6,12-trimethyltetradeca-3,6,8-trienoxy]-diphenylsilane is sourced from PubChem (CID 11072197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).