tert-butyl-[[(4R,5S)-7-[(E)-2-[dimethyl(phenyl)silyl]ethenyl]-5-phenylmethoxy-2-(phenylselanylmethyl)-1,3-dioxepan-4-yl]methoxy]-diphenylsilane

C46H54O4SeSi2 — CID 101442878

About tert-butyl-[[(4R,5S)-7-[(E)-2-[dimethyl(phenyl)silyl]ethenyl]-5-phenylmethoxy-2-(phenylselanylmethyl)-1,3-dioxepan-4-yl]methoxy]-diphenylsilane

tert-butyl-[[(4R,5S)-7-[(E)-2-[dimethyl(phenyl)silyl]ethenyl]-5-phenylmethoxy-2-(phenylselanylmethyl)-1,3-dioxepan-4-yl]methoxy]-diphenylsilane (PubChem CID 101442878) has the molecular formula C46H54O4SeSi2 and a molecular weight of 806.07 g/mol. Its IUPAC name is tert-butyl-[[(4R,5S)-7-[(E)-2-[dimethyl(phenyl)silyl]ethenyl]-5-phenylmethoxy-2-(phenylselanylmethyl)-1,3-dioxepan-4-yl]methoxy]-diphenylsilane.

Molecular Properties

• Compound Name: tert-butyl-[[(4R,5S)-7-[(E)-2-[dimethyl(phenyl)silyl]ethenyl]-5-phenylmethoxy-2-(phenylselanylmethyl)-1,3-dioxepan-4-yl]methoxy]-diphenylsilane
• PubChem CID: 101442878
• Molecular Formula: C46H54O4SeSi2
• Molecular Weight: 806.07 g/mol
• Exact Mass: 806.27
• IUPAC Name: tert-butyl-[[(4R,5S)-7-[(E)-2-[dimethyl(phenyl)silyl]ethenyl]-5-phenylmethoxy-2-(phenylselanylmethyl)-1,3-dioxepan-4-yl]methoxy]-diphenylsilane
• SMILES: CC(C)(C)[Si](OC[C@H]1OC(C[Se]c2ccccc2)OC(/C=C/[Si](C)(C)c2ccccc2)C[C@@H]1OCc1ccccc1)(c1ccccc1)c1ccccc1
• InChI: InChI=1S/C46H54O4SeSi2/c1-46(2,3)53(41-27-17-9-18-28-41,42-29-19-10-20-30-42)48-35-44-43(47-34-37-21-11-6-12-22-37)33-38(31-32-52(4,5)40-25-15-8-16-26-40)49-45(50-44)36-51-39-23-13-7-14-24-39/h6-32,38,43-45H,33-36H2,1-5H3/b32-31+/t38?,43-,44+,45?/m0/s1
• InChIKey: BFZSPZGXMDCFMI-VHURKPCASA-N
• XLogP: 7.81
• TPSA: 36.92 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 14
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	806.07
LogP ≤ 5	7.81
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl-[[(4R,5S)-7-[(E)-2-[dimethyl(phenyl)silyl]ethenyl]-5-phenylmethoxy-2-(phenylselanylmethyl)-1,3-dioxepan-4-yl]methoxy]-diphenylsilane?

The IUPAC name of tert-butyl-[[(4R,5S)-7-[(E)-2-[dimethyl(phenyl)silyl]ethenyl]-5-phenylmethoxy-2-(phenylselanylmethyl)-1,3-dioxepan-4-yl]methoxy]-diphenylsilane (CID 101442878) is tert-butyl-[[(4R,5S)-7-[(E)-2-[dimethyl(phenyl)silyl]ethenyl]-5-phenylmethoxy-2-(phenylselanylmethyl)-1,3-dioxepan-4-yl]methoxy]-diphenylsilane.

What is the SMILES notation for tert-butyl-[[(4R,5S)-7-[(E)-2-[dimethyl(phenyl)silyl]ethenyl]-5-phenylmethoxy-2-(phenylselanylmethyl)-1,3-dioxepan-4-yl]methoxy]-diphenylsilane?

The canonical SMILES for tert-butyl-[[(4R,5S)-7-[(E)-2-[dimethyl(phenyl)silyl]ethenyl]-5-phenylmethoxy-2-(phenylselanylmethyl)-1,3-dioxepan-4-yl]methoxy]-diphenylsilane is CC(C)(C)[Si](OC[C@H]1OC(C[Se]c2ccccc2)OC(/C=C/[Si](C)(C)c2ccccc2)C[C@@H]1OCc1ccccc1)(c1ccccc1)c1ccccc1.

What is the InChIKey of tert-butyl-[[(4R,5S)-7-[(E)-2-[dimethyl(phenyl)silyl]ethenyl]-5-phenylmethoxy-2-(phenylselanylmethyl)-1,3-dioxepan-4-yl]methoxy]-diphenylsilane?

The InChIKey is BFZSPZGXMDCFMI-VHURKPCASA-N. The full InChI is InChI=1S/C46H54O4SeSi2/c1-46(2,3)53(41-27-17-9-18-28-41,42-29-19-10-20-30-42)48-35-44-43(47-34-37-21-11-6-12-22-37)33-38(31-32-52(4,5)40-25-15-8-16-26-40)49-45(50-44)36-51-39-23-13-7-14-24-39/h6-32,38,43-45H,33-36H2,1-5H3/b32-31+/t38?,43-,44+,45?/m0/s1.

What are the key properties of tert-butyl-[[(4R,5S)-7-[(E)-2-[dimethyl(phenyl)silyl]ethenyl]-5-phenylmethoxy-2-(phenylselanylmethyl)-1,3-dioxepan-4-yl]methoxy]-diphenylsilane?

tert-butyl-[[(4R,5S)-7-[(E)-2-[dimethyl(phenyl)silyl]ethenyl]-5-phenylmethoxy-2-(phenylselanylmethyl)-1,3-dioxepan-4-yl]methoxy]-diphenylsilane has a molecular weight of 806.07 g/mol, XLogP of 7.81, 14 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl-[[(4R,5S)-7-[(E)-2-[dimethyl(phenyl)silyl]ethenyl]-5-phenylmethoxy-2-(phenylselanylmethyl)-1,3-dioxepan-4-yl]methoxy]-diphenylsilane is sourced from PubChem (CID 101442878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).