benzyl (2S,3S)-5-[tert-butyl(diphenyl)silyl]oxy-3-(methoxymethoxy)-2-(3,4,5-trifluorophenyl)pentanoate

C36H39F3O5Si — CID 90820223

About benzyl (2S,3S)-5-[tert-butyl(diphenyl)silyl]oxy-3-(methoxymethoxy)-2-(3,4,5-trifluorophenyl)pentanoate

benzyl (2S,3S)-5-[tert-butyl(diphenyl)silyl]oxy-3-(methoxymethoxy)-2-(3,4,5-trifluorophenyl)pentanoate (PubChem CID 90820223) has the molecular formula C36H39F3O5Si and a molecular weight of 636.78 g/mol. Its IUPAC name is benzyl (2S,3S)-5-[tert-butyl(diphenyl)silyl]oxy-3-(methoxymethoxy)-2-(3,4,5-trifluorophenyl)pentanoate.

Molecular Properties

• Compound Name: benzyl (2S,3S)-5-[tert-butyl(diphenyl)silyl]oxy-3-(methoxymethoxy)-2-(3,4,5-trifluorophenyl)pentanoate
• PubChem CID: 90820223
• Molecular Formula: C36H39F3O5Si
• Molecular Weight: 636.78 g/mol
• Exact Mass: 636.25
• IUPAC Name: benzyl (2S,3S)-5-[tert-butyl(diphenyl)silyl]oxy-3-(methoxymethoxy)-2-(3,4,5-trifluorophenyl)pentanoate
• SMILES: COCO[C@@H](CCO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C)[C@@H](C(=O)OCc1ccccc1)c1cc(F)c(F)c(F)c1
• InChI: InChI=1S/C36H39F3O5Si/c1-36(2,3)45(28-16-10-6-11-17-28,29-18-12-7-13-19-29)44-21-20-32(43-25-41-4)33(27-22-30(37)34(39)31(38)23-27)35(40)42-24-26-14-8-5-9-15-26/h5-19,22-23,32-33H,20-21,24-25H2,1-4H3/t32-,33-/m0/s1
• InChIKey: CFUFOQMFEBQZNX-LQJZCPKCSA-N
• XLogP: 6.89
• TPSA: 53.99 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 14
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	636.78
LogP ≤ 5	6.89
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of benzyl (2S,3S)-5-[tert-butyl(diphenyl)silyl]oxy-3-(methoxymethoxy)-2-(3,4,5-trifluorophenyl)pentanoate?

The IUPAC name of benzyl (2S,3S)-5-[tert-butyl(diphenyl)silyl]oxy-3-(methoxymethoxy)-2-(3,4,5-trifluorophenyl)pentanoate (CID 90820223) is benzyl (2S,3S)-5-[tert-butyl(diphenyl)silyl]oxy-3-(methoxymethoxy)-2-(3,4,5-trifluorophenyl)pentanoate.

What is the SMILES notation for benzyl (2S,3S)-5-[tert-butyl(diphenyl)silyl]oxy-3-(methoxymethoxy)-2-(3,4,5-trifluorophenyl)pentanoate?

The canonical SMILES for benzyl (2S,3S)-5-[tert-butyl(diphenyl)silyl]oxy-3-(methoxymethoxy)-2-(3,4,5-trifluorophenyl)pentanoate is COCO[C@@H](CCO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C)[C@@H](C(=O)OCc1ccccc1)c1cc(F)c(F)c(F)c1.

What is the InChIKey of benzyl (2S,3S)-5-[tert-butyl(diphenyl)silyl]oxy-3-(methoxymethoxy)-2-(3,4,5-trifluorophenyl)pentanoate?

The InChIKey is CFUFOQMFEBQZNX-LQJZCPKCSA-N. The full InChI is InChI=1S/C36H39F3O5Si/c1-36(2,3)45(28-16-10-6-11-17-28,29-18-12-7-13-19-29)44-21-20-32(43-25-41-4)33(27-22-30(37)34(39)31(38)23-27)35(40)42-24-26-14-8-5-9-15-26/h5-19,22-23,32-33H,20-21,24-25H2,1-4H3/t32-,33-/m0/s1.

What are the key properties of benzyl (2S,3S)-5-[tert-butyl(diphenyl)silyl]oxy-3-(methoxymethoxy)-2-(3,4,5-trifluorophenyl)pentanoate?

benzyl (2S,3S)-5-[tert-butyl(diphenyl)silyl]oxy-3-(methoxymethoxy)-2-(3,4,5-trifluorophenyl)pentanoate has a molecular weight of 636.78 g/mol, XLogP of 6.89, 14 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl (2S,3S)-5-[tert-butyl(diphenyl)silyl]oxy-3-(methoxymethoxy)-2-(3,4,5-trifluorophenyl)pentanoate is sourced from PubChem (CID 90820223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).