2-trimethylsilylethyl 4-[3-[(4S,5S)-5-[(4R,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]prop-1-enyl]-6-(methoxymethoxy)-1-benzofuran-5-carboxylate

C53H78O9Si3 — CID 91209594

About 2-trimethylsilylethyl 4-[3-[(4S,5S)-5-[(4R,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]prop-1-enyl]-6-(methoxymethoxy)-1-benzofuran-5-carboxylate

2-trimethylsilylethyl 4-[3-[(4S,5S)-5-[(4R,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]prop-1-enyl]-6-(methoxymethoxy)-1-benzofuran-5-carboxylate (PubChem CID 91209594) has the molecular formula C53H78O9Si3 and a molecular weight of 943.46 g/mol. Its IUPAC name is 2-trimethylsilylethyl 4-[3-[(4S,5S)-5-[(4R,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]prop-1-enyl]-6-(methoxymethoxy)-1-benzofuran-5-carboxylate.

Molecular Properties

• Compound Name: 2-trimethylsilylethyl 4-[3-[(4S,5S)-5-[(4R,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]prop-1-enyl]-6-(methoxymethoxy)-1-benzofuran-5-carboxylate
• PubChem CID: 91209594
• Molecular Formula: C53H78O9Si3
• Molecular Weight: 943.46 g/mol
• Exact Mass: 942.50
• IUPAC Name: 2-trimethylsilylethyl 4-[3-[(4S,5S)-5-[(4R,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]prop-1-enyl]-6-(methoxymethoxy)-1-benzofuran-5-carboxylate
• SMILES: COCOc1cc2occc2c(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/C53H78O9Si3/c1-38(39(2)61-65(52(6,7)8,40-24-19-17-20-25-40)41-26-21-18-22-27-41)30-31-45(62-64(15,16)51(3,4)5)49-44(59-53(9,10)60-49)29-23-28-43-42-32-33-56-46(42)36-47(58-37-55-11)48(43)50(54)57-34-35-63(12,13)14/h17-28,30-33,36,38-39,44-45,49H,29,34-35,37H2,1-16H3/t38-,39+,44+,45?,49+/m1/s1
• InChIKey: BTCSHPWJMXMVNG-ZLJALSKGSA-N
• XLogP: 12.38
• TPSA: 94.82 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 20
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	943.46
LogP ≤ 5	12.38
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 4-[3-[(4S,5S)-5-[(4R,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]prop-1-enyl]-6-(methoxymethoxy)-1-benzofuran-5-carboxylate?

The IUPAC name of 2-trimethylsilylethyl 4-[3-[(4S,5S)-5-[(4R,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]prop-1-enyl]-6-(methoxymethoxy)-1-benzofuran-5-carboxylate (CID 91209594) is 2-trimethylsilylethyl 4-[3-[(4S,5S)-5-[(4R,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]prop-1-enyl]-6-(methoxymethoxy)-1-benzofuran-5-carboxylate.

What is the SMILES notation for 2-trimethylsilylethyl 4-[3-[(4S,5S)-5-[(4R,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]prop-1-enyl]-6-(methoxymethoxy)-1-benzofuran-5-carboxylate?

The canonical SMILES for 2-trimethylsilylethyl 4-[3-[(4S,5S)-5-[(4R,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]prop-1-enyl]-6-(methoxymethoxy)-1-benzofuran-5-carboxylate is COCOc1cc2occc2c(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 4-[3-[(4S,5S)-5-[(4R,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]prop-1-enyl]-6-(methoxymethoxy)-1-benzofuran-5-carboxylate?

The InChIKey is BTCSHPWJMXMVNG-ZLJALSKGSA-N. The full InChI is InChI=1S/C53H78O9Si3/c1-38(39(2)61-65(52(6,7)8,40-24-19-17-20-25-40)41-26-21-18-22-27-41)30-31-45(62-64(15,16)51(3,4)5)49-44(59-53(9,10)60-49)29-23-28-43-42-32-33-56-46(42)36-47(58-37-55-11)48(43)50(54)57-34-35-63(12,13)14/h17-28,30-33,36,38-39,44-45,49H,29,34-35,37H2,1-16H3/t38-,39+,44+,45?,49+/m1/s1.

What are the key properties of 2-trimethylsilylethyl 4-[3-[(4S,5S)-5-[(4R,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]prop-1-enyl]-6-(methoxymethoxy)-1-benzofuran-5-carboxylate?

2-trimethylsilylethyl 4-[3-[(4S,5S)-5-[(4R,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]prop-1-enyl]-6-(methoxymethoxy)-1-benzofuran-5-carboxylate has a molecular weight of 943.46 g/mol, XLogP of 12.38, 20 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-trimethylsilylethyl 4-[3-[(4S,5S)-5-[(4R,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]prop-1-enyl]-6-(methoxymethoxy)-1-benzofuran-5-carboxylate is sourced from PubChem (CID 91209594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).