tert-butyl-[(2R)-2-[(4S,5S)-2,2-dimethyl-5-phenylsulfanyl-1,3-dioxolan-4-yl]-2-(3-fluorohept-1-en-2-yloxy)ethoxy]-diphenylsilane

C36H47FO4SSi — CID 102075530

About tert-butyl-[(2R)-2-[(4S,5S)-2,2-dimethyl-5-phenylsulfanyl-1,3-dioxolan-4-yl]-2-(3-fluorohept-1-en-2-yloxy)ethoxy]-diphenylsilane

tert-butyl-[(2R)-2-[(4S,5S)-2,2-dimethyl-5-phenylsulfanyl-1,3-dioxolan-4-yl]-2-(3-fluorohept-1-en-2-yloxy)ethoxy]-diphenylsilane (PubChem CID 102075530) has the molecular formula C36H47FO4SSi and a molecular weight of 622.92 g/mol. Its IUPAC name is tert-butyl-[(2R)-2-[(4S,5S)-2,2-dimethyl-5-phenylsulfanyl-1,3-dioxolan-4-yl]-2-(3-fluorohept-1-en-2-yloxy)ethoxy]-diphenylsilane.

Molecular Properties

• Compound Name: tert-butyl-[(2R)-2-[(4S,5S)-2,2-dimethyl-5-phenylsulfanyl-1,3-dioxolan-4-yl]-2-(3-fluorohept-1-en-2-yloxy)ethoxy]-diphenylsilane
• PubChem CID: 102075530
• Molecular Formula: C36H47FO4SSi
• Molecular Weight: 622.92 g/mol
• Exact Mass: 622.29
• IUPAC Name: tert-butyl-[(2R)-2-[(4S,5S)-2,2-dimethyl-5-phenylsulfanyl-1,3-dioxolan-4-yl]-2-(3-fluorohept-1-en-2-yloxy)ethoxy]-diphenylsilane
• SMILES: C=C(O[C@H](CO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C)[C@@H]1OC(C)(C)O[C@H]1Sc1ccccc1)C(F)CCCC
• InChI: InChI=1S/C36H47FO4SSi/c1-8-9-25-31(37)27(2)39-32(33-34(41-36(6,7)40-33)42-28-19-13-10-14-20-28)26-38-43(35(3,4)5,29-21-15-11-16-22-29)30-23-17-12-18-24-30/h10-24,31-34H,2,8-9,25-26H2,1,3-7H3/t31?,32-,33+,34+/m1/s1
• InChIKey: WCBSHFSHSDMKBA-OYKWTTPJSA-N
• XLogP: 8.26
• TPSA: 36.92 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 14
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	622.92
LogP ≤ 5	8.26
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl-[(2R)-2-[(4S,5S)-2,2-dimethyl-5-phenylsulfanyl-1,3-dioxolan-4-yl]-2-(3-fluorohept-1-en-2-yloxy)ethoxy]-diphenylsilane?

The IUPAC name of tert-butyl-[(2R)-2-[(4S,5S)-2,2-dimethyl-5-phenylsulfanyl-1,3-dioxolan-4-yl]-2-(3-fluorohept-1-en-2-yloxy)ethoxy]-diphenylsilane (CID 102075530) is tert-butyl-[(2R)-2-[(4S,5S)-2,2-dimethyl-5-phenylsulfanyl-1,3-dioxolan-4-yl]-2-(3-fluorohept-1-en-2-yloxy)ethoxy]-diphenylsilane.

What is the SMILES notation for tert-butyl-[(2R)-2-[(4S,5S)-2,2-dimethyl-5-phenylsulfanyl-1,3-dioxolan-4-yl]-2-(3-fluorohept-1-en-2-yloxy)ethoxy]-diphenylsilane?

The canonical SMILES for tert-butyl-[(2R)-2-[(4S,5S)-2,2-dimethyl-5-phenylsulfanyl-1,3-dioxolan-4-yl]-2-(3-fluorohept-1-en-2-yloxy)ethoxy]-diphenylsilane is C=C(O[C@H](CO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C)[C@@H]1OC(C)(C)O[C@H]1Sc1ccccc1)C(F)CCCC.

What is the InChIKey of tert-butyl-[(2R)-2-[(4S,5S)-2,2-dimethyl-5-phenylsulfanyl-1,3-dioxolan-4-yl]-2-(3-fluorohept-1-en-2-yloxy)ethoxy]-diphenylsilane?

The InChIKey is WCBSHFSHSDMKBA-OYKWTTPJSA-N. The full InChI is InChI=1S/C36H47FO4SSi/c1-8-9-25-31(37)27(2)39-32(33-34(41-36(6,7)40-33)42-28-19-13-10-14-20-28)26-38-43(35(3,4)5,29-21-15-11-16-22-29)30-23-17-12-18-24-30/h10-24,31-34H,2,8-9,25-26H2,1,3-7H3/t31?,32-,33+,34+/m1/s1.

What are the key properties of tert-butyl-[(2R)-2-[(4S,5S)-2,2-dimethyl-5-phenylsulfanyl-1,3-dioxolan-4-yl]-2-(3-fluorohept-1-en-2-yloxy)ethoxy]-diphenylsilane?

tert-butyl-[(2R)-2-[(4S,5S)-2,2-dimethyl-5-phenylsulfanyl-1,3-dioxolan-4-yl]-2-(3-fluorohept-1-en-2-yloxy)ethoxy]-diphenylsilane has a molecular weight of 622.92 g/mol, XLogP of 8.26, 14 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl-[(2R)-2-[(4S,5S)-2,2-dimethyl-5-phenylsulfanyl-1,3-dioxolan-4-yl]-2-(3-fluorohept-1-en-2-yloxy)ethoxy]-diphenylsilane is sourced from PubChem (CID 102075530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).