[(2R,3S)-5,5-bis(ethylsulfanyl)-1,2-bis(triethylsilyloxy)pentan-3-yl]oxy-tert-butyl-diphenylsilane

C37H66O3S2Si3 — CID 101336015

About [(2R,3S)-5,5-bis(ethylsulfanyl)-1,2-bis(triethylsilyloxy)pentan-3-yl]oxy-tert-butyl-diphenylsilane

[(2R,3S)-5,5-bis(ethylsulfanyl)-1,2-bis(triethylsilyloxy)pentan-3-yl]oxy-tert-butyl-diphenylsilane (PubChem CID 101336015) has the molecular formula C37H66O3S2Si3 and a molecular weight of 707.32 g/mol. Its IUPAC name is [(2R,3S)-5,5-bis(ethylsulfanyl)-1,2-bis(triethylsilyloxy)pentan-3-yl]oxy-tert-butyl-diphenylsilane.

Molecular Properties

• Compound Name: [(2R,3S)-5,5-bis(ethylsulfanyl)-1,2-bis(triethylsilyloxy)pentan-3-yl]oxy-tert-butyl-diphenylsilane
• PubChem CID: 101336015
• Molecular Formula: C37H66O3S2Si3
• Molecular Weight: 707.32 g/mol
• Exact Mass: 706.38
• IUPAC Name: [(2R,3S)-5,5-bis(ethylsulfanyl)-1,2-bis(triethylsilyloxy)pentan-3-yl]oxy-tert-butyl-diphenylsilane
• SMILES: CCSC(C[C@H](O[Si](c1ccccc1)(c1ccccc1)C(C)(C)C)[C@@H](CO[Si](CC)(CC)CC)O[Si](CC)(CC)CC)SCC
• InChI: InChI=1S/C37H66O3S2Si3/c1-12-41-36(42-13-2)30-34(35(39-44(17-6,18-7)19-8)31-38-43(14-3,15-4)16-5)40-45(37(9,10)11,32-26-22-20-23-27-32)33-28-24-21-25-29-33/h20-29,34-36H,12-19,30-31H2,1-11H3/t34-,35+/m0/s1
• InChIKey: KGHYHLGBJKQWLG-OIDHKYIRSA-N
• XLogP: 10.57
• TPSA: 27.69 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 22
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	707.32
LogP ≤ 5	10.57
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'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 [(2R,3S)-5,5-bis(ethylsulfanyl)-1,2-bis(triethylsilyloxy)pentan-3-yl]oxy-tert-butyl-diphenylsilane?

The IUPAC name of [(2R,3S)-5,5-bis(ethylsulfanyl)-1,2-bis(triethylsilyloxy)pentan-3-yl]oxy-tert-butyl-diphenylsilane (CID 101336015) is [(2R,3S)-5,5-bis(ethylsulfanyl)-1,2-bis(triethylsilyloxy)pentan-3-yl]oxy-tert-butyl-diphenylsilane.

What is the SMILES notation for [(2R,3S)-5,5-bis(ethylsulfanyl)-1,2-bis(triethylsilyloxy)pentan-3-yl]oxy-tert-butyl-diphenylsilane?

The canonical SMILES for [(2R,3S)-5,5-bis(ethylsulfanyl)-1,2-bis(triethylsilyloxy)pentan-3-yl]oxy-tert-butyl-diphenylsilane is CCSC(C[C@H](O[Si](c1ccccc1)(c1ccccc1)C(C)(C)C)[C@@H](CO[Si](CC)(CC)CC)O[Si](CC)(CC)CC)SCC.

What is the InChIKey of [(2R,3S)-5,5-bis(ethylsulfanyl)-1,2-bis(triethylsilyloxy)pentan-3-yl]oxy-tert-butyl-diphenylsilane?

The InChIKey is KGHYHLGBJKQWLG-OIDHKYIRSA-N. The full InChI is InChI=1S/C37H66O3S2Si3/c1-12-41-36(42-13-2)30-34(35(39-44(17-6,18-7)19-8)31-38-43(14-3,15-4)16-5)40-45(37(9,10)11,32-26-22-20-23-27-32)33-28-24-21-25-29-33/h20-29,34-36H,12-19,30-31H2,1-11H3/t34-,35+/m0/s1.

What are the key properties of [(2R,3S)-5,5-bis(ethylsulfanyl)-1,2-bis(triethylsilyloxy)pentan-3-yl]oxy-tert-butyl-diphenylsilane?

[(2R,3S)-5,5-bis(ethylsulfanyl)-1,2-bis(triethylsilyloxy)pentan-3-yl]oxy-tert-butyl-diphenylsilane has a molecular weight of 707.32 g/mol, XLogP of 10.57, 22 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3S)-5,5-bis(ethylsulfanyl)-1,2-bis(triethylsilyloxy)pentan-3-yl]oxy-tert-butyl-diphenylsilane is sourced from PubChem (CID 101336015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).