2-trimethylsilylethyl 2-[2-[3-[(4R,5S)-5-[(Z,4S,5S)-1-[tert-butyl(dimethyl)silyl]oxy-5-[tert-butyl(diphenyl)silyl]oxy-4-methylhex-2-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-1-phenylsulfanylpropyl]-4-chloro-6-(methoxymethoxy)phenyl]acetate

C58H85ClO8SSi3 — CID 146034140

About 2-trimethylsilylethyl 2-[2-[3-[(4R,5S)-5-[(Z,4S,5S)-1-[tert-butyl(dimethyl)silyl]oxy-5-[tert-butyl(diphenyl)silyl]oxy-4-methylhex-2-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-1-phenylsulfanylpropyl]-4-chloro-6-(methoxymethoxy)phenyl]acetate

2-trimethylsilylethyl 2-[2-[3-[(4R,5S)-5-[(Z,4S,5S)-1-[tert-butyl(dimethyl)silyl]oxy-5-[tert-butyl(diphenyl)silyl]oxy-4-methylhex-2-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-1-phenylsulfanylpropyl]-4-chloro-6-(methoxymethoxy)phenyl]acetate (PubChem CID 146034140) has the molecular formula C58H85ClO8SSi3 and a molecular weight of 1062.09 g/mol. Its IUPAC name is 2-trimethylsilylethyl 2-[2-[3-[(4R,5S)-5-[(Z,4S,5S)-1-[tert-butyl(dimethyl)silyl]oxy-5-[tert-butyl(diphenyl)silyl]oxy-4-methylhex-2-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-1-phenylsulfanylpropyl]-4-chloro-6-(methoxymethoxy)phenyl]acetate.

Molecular Properties

• Compound Name: 2-trimethylsilylethyl 2-[2-[3-[(4R,5S)-5-[(Z,4S,5S)-1-[tert-butyl(dimethyl)silyl]oxy-5-[tert-butyl(diphenyl)silyl]oxy-4-methylhex-2-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-1-phenylsulfanylpropyl]-4-chloro-6-(methoxymethoxy)phenyl]acetate
• PubChem CID: 146034140
• Molecular Formula: C58H85ClO8SSi3
• Molecular Weight: 1062.09 g/mol
• Exact Mass: 1060.50
• IUPAC Name: 2-trimethylsilylethyl 2-[2-[3-[(4R,5S)-5-[(Z,4S,5S)-1-[tert-butyl(dimethyl)silyl]oxy-5-[tert-butyl(diphenyl)silyl]oxy-4-methylhex-2-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-1-phenylsulfanylpropyl]-4-chloro-6-(methoxymethoxy)phenyl]acetate
• SMILES: COCOc1cc(Cl)cc(C(CC[C@H]2OC(C)(C)O[C@@H]2C(/C=C\[C@H](C)[C@H](C)O[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)O[Si](C)(C)C(C)(C)C)Sc2ccccc2)c1CC(=O)OCC[Si](C)(C)C
• InChI: InChI=1S/C58H85ClO8SSi3/c1-42(43(2)66-71(57(6,7)8,46-28-22-18-23-29-46)47-30-24-19-25-31-47)32-33-51(67-70(15,16)56(3,4)5)55-50(64-58(9,10)65-55)34-35-53(68-45-26-20-17-21-27-45)49-38-44(59)39-52(63-41-61-11)48(49)40-54(60)62-36-37-69(12,13)14/h17-33,38-39,42-43,50-51,53,55H,34-37,40-41H2,1-16H3/b33-32-/t42-,43-,50+,51?,53?,55-/m0/s1
• InChIKey: QJEAIHSPPVHGLO-HOKRDRCWSA-N
• XLogP: 14.43
• TPSA: 81.68 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 24
• Heavy Atoms: 71
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1062.09
LogP ≤ 5	14.43
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-trimethylsilylethyl 2-[2-[3-[(4R,5S)-5-[(Z,4S,5S)-1-[tert-butyl(dimethyl)silyl]oxy-5-[tert-butyl(diphenyl)silyl]oxy-4-methylhex-2-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-1-phenylsulfanylpropyl]-4-chloro-6-(methoxymethoxy)phenyl]acetate?

The IUPAC name of 2-trimethylsilylethyl 2-[2-[3-[(4R,5S)-5-[(Z,4S,5S)-1-[tert-butyl(dimethyl)silyl]oxy-5-[tert-butyl(diphenyl)silyl]oxy-4-methylhex-2-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-1-phenylsulfanylpropyl]-4-chloro-6-(methoxymethoxy)phenyl]acetate (CID 146034140) is 2-trimethylsilylethyl 2-[2-[3-[(4R,5S)-5-[(Z,4S,5S)-1-[tert-butyl(dimethyl)silyl]oxy-5-[tert-butyl(diphenyl)silyl]oxy-4-methylhex-2-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-1-phenylsulfanylpropyl]-4-chloro-6-(methoxymethoxy)phenyl]acetate.

What is the SMILES notation for 2-trimethylsilylethyl 2-[2-[3-[(4R,5S)-5-[(Z,4S,5S)-1-[tert-butyl(dimethyl)silyl]oxy-5-[tert-butyl(diphenyl)silyl]oxy-4-methylhex-2-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-1-phenylsulfanylpropyl]-4-chloro-6-(methoxymethoxy)phenyl]acetate?

The canonical SMILES for 2-trimethylsilylethyl 2-[2-[3-[(4R,5S)-5-[(Z,4S,5S)-1-[tert-butyl(dimethyl)silyl]oxy-5-[tert-butyl(diphenyl)silyl]oxy-4-methylhex-2-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-1-phenylsulfanylpropyl]-4-chloro-6-(methoxymethoxy)phenyl]acetate is COCOc1cc(Cl)cc(C(CC[C@H]2OC(C)(C)O[C@@H]2C(/C=C\[C@H](C)[C@H](C)O[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)O[Si](C)(C)C(C)(C)C)Sc2ccccc2)c1CC(=O)OCC[Si](C)(C)C.

What is the InChIKey of 2-trimethylsilylethyl 2-[2-[3-[(4R,5S)-5-[(Z,4S,5S)-1-[tert-butyl(dimethyl)silyl]oxy-5-[tert-butyl(diphenyl)silyl]oxy-4-methylhex-2-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-1-phenylsulfanylpropyl]-4-chloro-6-(methoxymethoxy)phenyl]acetate?

The InChIKey is QJEAIHSPPVHGLO-HOKRDRCWSA-N. The full InChI is InChI=1S/C58H85ClO8SSi3/c1-42(43(2)66-71(57(6,7)8,46-28-22-18-23-29-46)47-30-24-19-25-31-47)32-33-51(67-70(15,16)56(3,4)5)55-50(64-58(9,10)65-55)34-35-53(68-45-26-20-17-21-27-45)49-38-44(59)39-52(63-41-61-11)48(49)40-54(60)62-36-37-69(12,13)14/h17-33,38-39,42-43,50-51,53,55H,34-37,40-41H2,1-16H3/b33-32-/t42-,43-,50+,51?,53?,55-/m0/s1.

What are the key properties of 2-trimethylsilylethyl 2-[2-[3-[(4R,5S)-5-[(Z,4S,5S)-1-[tert-butyl(dimethyl)silyl]oxy-5-[tert-butyl(diphenyl)silyl]oxy-4-methylhex-2-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-1-phenylsulfanylpropyl]-4-chloro-6-(methoxymethoxy)phenyl]acetate?

2-trimethylsilylethyl 2-[2-[3-[(4R,5S)-5-[(Z,4S,5S)-1-[tert-butyl(dimethyl)silyl]oxy-5-[tert-butyl(diphenyl)silyl]oxy-4-methylhex-2-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-1-phenylsulfanylpropyl]-4-chloro-6-(methoxymethoxy)phenyl]acetate has a molecular weight of 1062.09 g/mol, XLogP of 14.43, 24 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-trimethylsilylethyl 2-[2-[3-[(4R,5S)-5-[(Z,4S,5S)-1-[tert-butyl(dimethyl)silyl]oxy-5-[tert-butyl(diphenyl)silyl]oxy-4-methylhex-2-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-1-phenylsulfanylpropyl]-4-chloro-6-(methoxymethoxy)phenyl]acetate is sourced from PubChem (CID 146034140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).