(2R,3S)-3-[tert-butyl(diphenyl)silyl]oxy-5,5-bis(ethylsulfanyl)-2-triethylsilyloxypentan-1-ol

C31H52O3S2Si2 — CID 101336016

About (2R,3S)-3-[tert-butyl(diphenyl)silyl]oxy-5,5-bis(ethylsulfanyl)-2-triethylsilyloxypentan-1-ol

(2R,3S)-3-[tert-butyl(diphenyl)silyl]oxy-5,5-bis(ethylsulfanyl)-2-triethylsilyloxypentan-1-ol (PubChem CID 101336016) has the molecular formula C31H52O3S2Si2 and a molecular weight of 593.06 g/mol. Its IUPAC name is (2R,3S)-3-[tert-butyl(diphenyl)silyl]oxy-5,5-bis(ethylsulfanyl)-2-triethylsilyloxypentan-1-ol.

Molecular Properties

• Compound Name: (2R,3S)-3-[tert-butyl(diphenyl)silyl]oxy-5,5-bis(ethylsulfanyl)-2-triethylsilyloxypentan-1-ol
• PubChem CID: 101336016
• Molecular Formula: C31H52O3S2Si2
• Molecular Weight: 593.06 g/mol
• Exact Mass: 592.29
• IUPAC Name: (2R,3S)-3-[tert-butyl(diphenyl)silyl]oxy-5,5-bis(ethylsulfanyl)-2-triethylsilyloxypentan-1-ol
• SMILES: CCSC(C[C@H](O[Si](c1ccccc1)(c1ccccc1)C(C)(C)C)[C@@H](CO)O[Si](CC)(CC)CC)SCC
• InChI: InChI=1S/C31H52O3S2Si2/c1-9-35-30(36-10-2)24-28(29(25-32)33-37(11-3,12-4)13-5)34-38(31(6,7)8,26-20-16-14-17-21-26)27-22-18-15-19-23-27/h14-23,28-30,32H,9-13,24-25H2,1-8H3/t28-,29+/m0/s1
• InChIKey: MKJAZSGVAYKUKE-URLMMPGGSA-N
• XLogP: 7.54
• TPSA: 38.69 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 17
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	593.06
LogP ≤ 5	7.54
H-Bond Donors ≤ 5	1
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)-3-[tert-butyl(diphenyl)silyl]oxy-5,5-bis(ethylsulfanyl)-2-triethylsilyloxypentan-1-ol?

The IUPAC name of (2R,3S)-3-[tert-butyl(diphenyl)silyl]oxy-5,5-bis(ethylsulfanyl)-2-triethylsilyloxypentan-1-ol (CID 101336016) is (2R,3S)-3-[tert-butyl(diphenyl)silyl]oxy-5,5-bis(ethylsulfanyl)-2-triethylsilyloxypentan-1-ol.

What is the SMILES notation for (2R,3S)-3-[tert-butyl(diphenyl)silyl]oxy-5,5-bis(ethylsulfanyl)-2-triethylsilyloxypentan-1-ol?

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

What is the InChIKey of (2R,3S)-3-[tert-butyl(diphenyl)silyl]oxy-5,5-bis(ethylsulfanyl)-2-triethylsilyloxypentan-1-ol?

The InChIKey is MKJAZSGVAYKUKE-URLMMPGGSA-N. The full InChI is InChI=1S/C31H52O3S2Si2/c1-9-35-30(36-10-2)24-28(29(25-32)33-37(11-3,12-4)13-5)34-38(31(6,7)8,26-20-16-14-17-21-26)27-22-18-15-19-23-27/h14-23,28-30,32H,9-13,24-25H2,1-8H3/t28-,29+/m0/s1.

What are the key properties of (2R,3S)-3-[tert-butyl(diphenyl)silyl]oxy-5,5-bis(ethylsulfanyl)-2-triethylsilyloxypentan-1-ol?

(2R,3S)-3-[tert-butyl(diphenyl)silyl]oxy-5,5-bis(ethylsulfanyl)-2-triethylsilyloxypentan-1-ol has a molecular weight of 593.06 g/mol, XLogP of 7.54, 17 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,3S)-3-[tert-butyl(diphenyl)silyl]oxy-5,5-bis(ethylsulfanyl)-2-triethylsilyloxypentan-1-ol is sourced from PubChem (CID 101336016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).