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

C48H72O4SSi — CID 11104702

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

tert-butyl-[(2R)-2-[(4S,5S)-2,2-dimethyl-5-phenylsulfanyl-1,3-dioxolan-4-yl]-2-nonadec-1-en-2-yloxyethoxy]-diphenylsilane (PubChem CID 11104702) has the molecular formula C48H72O4SSi and a molecular weight of 773.25 g/mol. Its IUPAC name is tert-butyl-[(2R)-2-[(4S,5S)-2,2-dimethyl-5-phenylsulfanyl-1,3-dioxolan-4-yl]-2-nonadec-1-en-2-yloxyethoxy]-diphenylsilane.

Molecular Properties

• Compound Name: tert-butyl-[(2R)-2-[(4S,5S)-2,2-dimethyl-5-phenylsulfanyl-1,3-dioxolan-4-yl]-2-nonadec-1-en-2-yloxyethoxy]-diphenylsilane
• PubChem CID: 11104702
• Molecular Formula: C48H72O4SSi
• Molecular Weight: 773.25 g/mol
• Exact Mass: 772.49
• IUPAC Name: tert-butyl-[(2R)-2-[(4S,5S)-2,2-dimethyl-5-phenylsulfanyl-1,3-dioxolan-4-yl]-2-nonadec-1-en-2-yloxyethoxy]-diphenylsilane
• SMILES: C=C(CCCCCCCCCCCCCCCCC)O[C@H](CO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C)[C@@H]1OC(C)(C)O[C@H]1Sc1ccccc1
• InChI: InChI=1S/C48H72O4SSi/c1-8-9-10-11-12-13-14-15-16-17-18-19-20-21-25-32-40(2)50-44(45-46(52-48(6,7)51-45)53-41-33-26-22-27-34-41)39-49-54(47(3,4)5,42-35-28-23-29-36-42)43-37-30-24-31-38-43/h22-24,26-31,33-38,44-46H,2,8-21,25,32,39H2,1,3-7H3/t44-,45+,46+/m1/s1
• InChIKey: PUZCCBQKAHKTNM-QZVMJXQOSA-N
• XLogP: 12.99
• TPSA: 36.92 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 26
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	773.25
LogP ≤ 5	12.99
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': 'Aliphatic_long_chain', '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-nonadec-1-en-2-yloxyethoxy]-diphenylsilane?

The IUPAC name of tert-butyl-[(2R)-2-[(4S,5S)-2,2-dimethyl-5-phenylsulfanyl-1,3-dioxolan-4-yl]-2-nonadec-1-en-2-yloxyethoxy]-diphenylsilane (CID 11104702) is tert-butyl-[(2R)-2-[(4S,5S)-2,2-dimethyl-5-phenylsulfanyl-1,3-dioxolan-4-yl]-2-nonadec-1-en-2-yloxyethoxy]-diphenylsilane.

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

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

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

The InChIKey is PUZCCBQKAHKTNM-QZVMJXQOSA-N. The full InChI is InChI=1S/C48H72O4SSi/c1-8-9-10-11-12-13-14-15-16-17-18-19-20-21-25-32-40(2)50-44(45-46(52-48(6,7)51-45)53-41-33-26-22-27-34-41)39-49-54(47(3,4)5,42-35-28-23-29-36-42)43-37-30-24-31-38-43/h22-24,26-31,33-38,44-46H,2,8-21,25,32,39H2,1,3-7H3/t44-,45+,46+/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-nonadec-1-en-2-yloxyethoxy]-diphenylsilane?

tert-butyl-[(2R)-2-[(4S,5S)-2,2-dimethyl-5-phenylsulfanyl-1,3-dioxolan-4-yl]-2-nonadec-1-en-2-yloxyethoxy]-diphenylsilane has a molecular weight of 773.25 g/mol, XLogP of 12.99, 26 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-nonadec-1-en-2-yloxyethoxy]-diphenylsilane is sourced from PubChem (CID 11104702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).