2-trimethylsilylethyl 2-[3-[(4S,5S)-5-[(5R)-1-[tert-butyl(dimethyl)silyl]oxy-5-[tert-butyl(diphenyl)silyl]oxyhex-2-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-1-phenylsulfanylpropyl]-4-methoxybenzoate

C55H80O7SSi3 — CID 91591179

About 2-trimethylsilylethyl 2-[3-[(4S,5S)-5-[(5R)-1-[tert-butyl(dimethyl)silyl]oxy-5-[tert-butyl(diphenyl)silyl]oxyhex-2-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-1-phenylsulfanylpropyl]-4-methoxybenzoate

2-trimethylsilylethyl 2-[3-[(4S,5S)-5-[(5R)-1-[tert-butyl(dimethyl)silyl]oxy-5-[tert-butyl(diphenyl)silyl]oxyhex-2-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-1-phenylsulfanylpropyl]-4-methoxybenzoate (PubChem CID 91591179) has the molecular formula C55H80O7SSi3 and a molecular weight of 969.56 g/mol. Its IUPAC name is 2-trimethylsilylethyl 2-[3-[(4S,5S)-5-[(5R)-1-[tert-butyl(dimethyl)silyl]oxy-5-[tert-butyl(diphenyl)silyl]oxyhex-2-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-1-phenylsulfanylpropyl]-4-methoxybenzoate.

Molecular Properties

• Compound Name: 2-trimethylsilylethyl 2-[3-[(4S,5S)-5-[(5R)-1-[tert-butyl(dimethyl)silyl]oxy-5-[tert-butyl(diphenyl)silyl]oxyhex-2-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-1-phenylsulfanylpropyl]-4-methoxybenzoate
• PubChem CID: 91591179
• Molecular Formula: C55H80O7SSi3
• Molecular Weight: 969.56 g/mol
• Exact Mass: 968.49
• IUPAC Name: 2-trimethylsilylethyl 2-[3-[(4S,5S)-5-[(5R)-1-[tert-butyl(dimethyl)silyl]oxy-5-[tert-butyl(diphenyl)silyl]oxyhex-2-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-1-phenylsulfanylpropyl]-4-methoxybenzoate
• SMILES: COc1ccc(C(=O)OCC[Si](C)(C)C)c(C(CC[C@@H]2OC(C)(C)O[C@@H]2C(C=CC[C@@H](C)O[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)O[Si](C)(C)C(C)(C)C)Sc2ccccc2)c1
• InChI: InChI=1S/C55H80O7SSi3/c1-41(61-66(54(5,6)7,44-29-21-17-22-30-44)45-31-23-18-24-32-45)26-25-33-49(62-65(14,15)53(2,3)4)51-48(59-55(8,9)60-51)36-37-50(63-43-27-19-16-20-28-43)47-40-42(57-10)34-35-46(47)52(56)58-38-39-64(11,12)13/h16-25,27-35,40-41,48-51H,26,36-39H2,1-15H3/t41-,48+,49?,50?,51+/m1/s1
• InChIKey: VZCSBGZEOWSPOO-AKSQQCONSA-N
• XLogP: 13.63
• TPSA: 72.45 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 21
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	969.56
LogP ≤ 5	13.63
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-trimethylsilylethyl 2-[3-[(4S,5S)-5-[(5R)-1-[tert-butyl(dimethyl)silyl]oxy-5-[tert-butyl(diphenyl)silyl]oxyhex-2-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-1-phenylsulfanylpropyl]-4-methoxybenzoate?

The IUPAC name of 2-trimethylsilylethyl 2-[3-[(4S,5S)-5-[(5R)-1-[tert-butyl(dimethyl)silyl]oxy-5-[tert-butyl(diphenyl)silyl]oxyhex-2-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-1-phenylsulfanylpropyl]-4-methoxybenzoate (CID 91591179) is 2-trimethylsilylethyl 2-[3-[(4S,5S)-5-[(5R)-1-[tert-butyl(dimethyl)silyl]oxy-5-[tert-butyl(diphenyl)silyl]oxyhex-2-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-1-phenylsulfanylpropyl]-4-methoxybenzoate.

What is the SMILES notation for 2-trimethylsilylethyl 2-[3-[(4S,5S)-5-[(5R)-1-[tert-butyl(dimethyl)silyl]oxy-5-[tert-butyl(diphenyl)silyl]oxyhex-2-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-1-phenylsulfanylpropyl]-4-methoxybenzoate?

The canonical SMILES for 2-trimethylsilylethyl 2-[3-[(4S,5S)-5-[(5R)-1-[tert-butyl(dimethyl)silyl]oxy-5-[tert-butyl(diphenyl)silyl]oxyhex-2-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-1-phenylsulfanylpropyl]-4-methoxybenzoate is COc1ccc(C(=O)OCC[Si](C)(C)C)c(C(CC[C@@H]2OC(C)(C)O[C@@H]2C(C=CC[C@@H](C)O[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)O[Si](C)(C)C(C)(C)C)Sc2ccccc2)c1.

What is the InChIKey of 2-trimethylsilylethyl 2-[3-[(4S,5S)-5-[(5R)-1-[tert-butyl(dimethyl)silyl]oxy-5-[tert-butyl(diphenyl)silyl]oxyhex-2-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-1-phenylsulfanylpropyl]-4-methoxybenzoate?

The InChIKey is VZCSBGZEOWSPOO-AKSQQCONSA-N. The full InChI is InChI=1S/C55H80O7SSi3/c1-41(61-66(54(5,6)7,44-29-21-17-22-30-44)45-31-23-18-24-32-45)26-25-33-49(62-65(14,15)53(2,3)4)51-48(59-55(8,9)60-51)36-37-50(63-43-27-19-16-20-28-43)47-40-42(57-10)34-35-46(47)52(56)58-38-39-64(11,12)13/h16-25,27-35,40-41,48-51H,26,36-39H2,1-15H3/t41-,48+,49?,50?,51+/m1/s1.

What are the key properties of 2-trimethylsilylethyl 2-[3-[(4S,5S)-5-[(5R)-1-[tert-butyl(dimethyl)silyl]oxy-5-[tert-butyl(diphenyl)silyl]oxyhex-2-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-1-phenylsulfanylpropyl]-4-methoxybenzoate?

2-trimethylsilylethyl 2-[3-[(4S,5S)-5-[(5R)-1-[tert-butyl(dimethyl)silyl]oxy-5-[tert-butyl(diphenyl)silyl]oxyhex-2-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-1-phenylsulfanylpropyl]-4-methoxybenzoate has a molecular weight of 969.56 g/mol, XLogP of 13.63, 21 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-trimethylsilylethyl 2-[3-[(4S,5S)-5-[(5R)-1-[tert-butyl(dimethyl)silyl]oxy-5-[tert-butyl(diphenyl)silyl]oxyhex-2-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-1-phenylsulfanylpropyl]-4-methoxybenzoate is sourced from PubChem (CID 91591179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).