2-trimethylsilylethyl 3-(2-azidoethoxy)-2-[(E)-3-[(4S,5S)-5-[(Z,4R,5R)-1-[tert-butyl(dimethyl)silyl]oxy-5-[tert-butyl(diphenyl)silyl]oxy-4-methylhex-2-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]prop-1-enyl]-6-(methoxymethoxy)benzoate

C53H81N3O9Si3 — CID 157264935

About 2-trimethylsilylethyl 3-(2-azidoethoxy)-2-[(E)-3-[(4S,5S)-5-[(Z,4R,5R)-1-[tert-butyl(dimethyl)silyl]oxy-5-[tert-butyl(diphenyl)silyl]oxy-4-methylhex-2-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]prop-1-enyl]-6-(methoxymethoxy)benzoate

2-trimethylsilylethyl 3-(2-azidoethoxy)-2-[(E)-3-[(4S,5S)-5-[(Z,4R,5R)-1-[tert-butyl(dimethyl)silyl]oxy-5-[tert-butyl(diphenyl)silyl]oxy-4-methylhex-2-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]prop-1-enyl]-6-(methoxymethoxy)benzoate (PubChem CID 157264935) has the molecular formula C53H81N3O9Si3 and a molecular weight of 988.50 g/mol. Its IUPAC name is 2-trimethylsilylethyl 3-(2-azidoethoxy)-2-[(E)-3-[(4S,5S)-5-[(Z,4R,5R)-1-[tert-butyl(dimethyl)silyl]oxy-5-[tert-butyl(diphenyl)silyl]oxy-4-methylhex-2-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]prop-1-enyl]-6-(methoxymethoxy)benzoate.

Molecular Properties

• Compound Name: 2-trimethylsilylethyl 3-(2-azidoethoxy)-2-[(E)-3-[(4S,5S)-5-[(Z,4R,5R)-1-[tert-butyl(dimethyl)silyl]oxy-5-[tert-butyl(diphenyl)silyl]oxy-4-methylhex-2-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]prop-1-enyl]-6-(methoxymethoxy)benzoate
• PubChem CID: 157264935
• Molecular Formula: C53H81N3O9Si3
• Molecular Weight: 988.50 g/mol
• Exact Mass: 987.53
• IUPAC Name: 2-trimethylsilylethyl 3-(2-azidoethoxy)-2-[(E)-3-[(4S,5S)-5-[(Z,4R,5R)-1-[tert-butyl(dimethyl)silyl]oxy-5-[tert-butyl(diphenyl)silyl]oxy-4-methylhex-2-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]prop-1-enyl]-6-(methoxymethoxy)benzoate
• SMILES: COCOc1ccc(OCCN=[N+]=[N-])c(/C=C/C[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)c1C(=O)OCC[Si](C)(C)C
• InChI: InChI=1S/C53H81N3O9Si3/c1-39(40(2)64-68(52(6,7)8,41-24-19-17-20-25-41)42-26-21-18-22-27-42)30-31-47(65-67(15,16)51(3,4)5)49-46(62-53(9,10)63-49)29-23-28-43-44(59-35-34-55-56-54)32-33-45(61-38-58-11)48(43)50(57)60-36-37-66(12,13)14/h17-28,30-33,39-40,46-47,49H,29,34-38H2,1-16H3/b28-23+,31-30-/t39-,40-,46+,47?,49+/m1/s1
• InChIKey: VERFDTQCIMODQU-ZCJPXCJISA-N
• XLogP: 12.32
• TPSA: 139.67 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 24
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	988.50
LogP ≤ 5	12.32
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of 2-trimethylsilylethyl 3-(2-azidoethoxy)-2-[(E)-3-[(4S,5S)-5-[(Z,4R,5R)-1-[tert-butyl(dimethyl)silyl]oxy-5-[tert-butyl(diphenyl)silyl]oxy-4-methylhex-2-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]prop-1-enyl]-6-(methoxymethoxy)benzoate (CID 157264935) is 2-trimethylsilylethyl 3-(2-azidoethoxy)-2-[(E)-3-[(4S,5S)-5-[(Z,4R,5R)-1-[tert-butyl(dimethyl)silyl]oxy-5-[tert-butyl(diphenyl)silyl]oxy-4-methylhex-2-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]prop-1-enyl]-6-(methoxymethoxy)benzoate.

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

The canonical SMILES for 2-trimethylsilylethyl 3-(2-azidoethoxy)-2-[(E)-3-[(4S,5S)-5-[(Z,4R,5R)-1-[tert-butyl(dimethyl)silyl]oxy-5-[tert-butyl(diphenyl)silyl]oxy-4-methylhex-2-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]prop-1-enyl]-6-(methoxymethoxy)benzoate is COCOc1ccc(OCCN=[N+]=[N-])c(/C=C/C[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)c1C(=O)OCC[Si](C)(C)C.

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

The InChIKey is VERFDTQCIMODQU-ZCJPXCJISA-N. The full InChI is InChI=1S/C53H81N3O9Si3/c1-39(40(2)64-68(52(6,7)8,41-24-19-17-20-25-41)42-26-21-18-22-27-42)30-31-47(65-67(15,16)51(3,4)5)49-46(62-53(9,10)63-49)29-23-28-43-44(59-35-34-55-56-54)32-33-45(61-38-58-11)48(43)50(57)60-36-37-66(12,13)14/h17-28,30-33,39-40,46-47,49H,29,34-38H2,1-16H3/b28-23+,31-30-/t39-,40-,46+,47?,49+/m1/s1.

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

2-trimethylsilylethyl 3-(2-azidoethoxy)-2-[(E)-3-[(4S,5S)-5-[(Z,4R,5R)-1-[tert-butyl(dimethyl)silyl]oxy-5-[tert-butyl(diphenyl)silyl]oxy-4-methylhex-2-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]prop-1-enyl]-6-(methoxymethoxy)benzoate has a molecular weight of 988.50 g/mol, XLogP of 12.32, 24 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-trimethylsilylethyl 3-(2-azidoethoxy)-2-[(E)-3-[(4S,5S)-5-[(Z,4R,5R)-1-[tert-butyl(dimethyl)silyl]oxy-5-[tert-butyl(diphenyl)silyl]oxy-4-methylhex-2-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]prop-1-enyl]-6-(methoxymethoxy)benzoate is sourced from PubChem (CID 157264935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).