2-trimethylsilylethyl 3-(3-azidopropoxy)-2-[3-[(4S,5S)-5-[(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

C54H83N3O9Si3 — CID 90948433

About 2-trimethylsilylethyl 3-(3-azidopropoxy)-2-[3-[(4S,5S)-5-[(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-(3-azidopropoxy)-2-[3-[(4S,5S)-5-[(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 90948433) has the molecular formula C54H83N3O9Si3 and a molecular weight of 1002.53 g/mol. Its IUPAC name is 2-trimethylsilylethyl 3-(3-azidopropoxy)-2-[3-[(4S,5S)-5-[(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-(3-azidopropoxy)-2-[3-[(4S,5S)-5-[(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: 90948433
• Molecular Formula: C54H83N3O9Si3
• Molecular Weight: 1002.53 g/mol
• Exact Mass: 1001.54
• IUPAC Name: 2-trimethylsilylethyl 3-(3-azidopropoxy)-2-[3-[(4S,5S)-5-[(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(OCCCN=[N+]=[N-])c(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)c1C(=O)OCC[Si](C)(C)C
• InChI: InChI=1S/C54H83N3O9Si3/c1-40(41(2)65-69(53(6,7)8,42-25-19-17-20-26-42)43-27-21-18-22-28-43)31-32-48(66-68(15,16)52(3,4)5)50-47(63-54(9,10)64-50)30-23-29-44-45(60-36-24-35-56-57-55)33-34-46(62-39-59-11)49(44)51(58)61-37-38-67(12,13)14/h17-23,25-29,31-34,40-41,47-48,50H,24,30,35-39H2,1-16H3/t40-,41-,47+,48?,50+/m1/s1
• InChIKey: WRRXOVANNLERRU-UUNMZXGCSA-N
• XLogP: 12.71
• TPSA: 139.67 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 25
• Heavy Atoms: 69
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1002.53
LogP ≤ 5	12.71
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-(3-azidopropoxy)-2-[3-[(4S,5S)-5-[(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-(3-azidopropoxy)-2-[3-[(4S,5S)-5-[(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 90948433) is 2-trimethylsilylethyl 3-(3-azidopropoxy)-2-[3-[(4S,5S)-5-[(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-(3-azidopropoxy)-2-[3-[(4S,5S)-5-[(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-(3-azidopropoxy)-2-[3-[(4S,5S)-5-[(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(OCCCN=[N+]=[N-])c(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)c1C(=O)OCC[Si](C)(C)C.

What is the InChIKey of 2-trimethylsilylethyl 3-(3-azidopropoxy)-2-[3-[(4S,5S)-5-[(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 WRRXOVANNLERRU-UUNMZXGCSA-N. The full InChI is InChI=1S/C54H83N3O9Si3/c1-40(41(2)65-69(53(6,7)8,42-25-19-17-20-26-42)43-27-21-18-22-28-43)31-32-48(66-68(15,16)52(3,4)5)50-47(63-54(9,10)64-50)30-23-29-44-45(60-36-24-35-56-57-55)33-34-46(62-39-59-11)49(44)51(58)61-37-38-67(12,13)14/h17-23,25-29,31-34,40-41,47-48,50H,24,30,35-39H2,1-16H3/t40-,41-,47+,48?,50+/m1/s1.

What are the key properties of 2-trimethylsilylethyl 3-(3-azidopropoxy)-2-[3-[(4S,5S)-5-[(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-(3-azidopropoxy)-2-[3-[(4S,5S)-5-[(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 1002.53 g/mol, XLogP of 12.71, 25 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-trimethylsilylethyl 3-(3-azidopropoxy)-2-[3-[(4S,5S)-5-[(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 90948433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).