[(2R,3R)-3-benzyl-5,5-dibromopentan-2-yl]oxy-tert-butyl-diphenylsilane;2-trimethylsilylethyl 2-[(E)-3-[(4S,5R)-5-[(4R,5S)-4-benzyl-5-[tert-butyl(diphenyl)silyl]oxy-1-hydroxyhex-2-ynyl]-2,2-dimethyl-1,3-dioxolan-4-yl]prop-1-enyl]-4-methoxy-6-(methoxymethoxy)benzoate;2-trimethylsilylethyl 2-[(E)-3-[(4S,5S)-5-formyl-2,2-dimethyl-1,3-dioxolan-4-yl]prop-1-enyl]-4-methoxy-6-(methoxymethoxy)benzoate

C104H138Br2O18Si4 — CID 161001243

About [(2R,3R)-3-benzyl-5,5-dibromopentan-2-yl]oxy-tert-butyl-diphenylsilane;2-trimethylsilylethyl 2-[(E)-3-[(4S,5R)-5-[(4R,5S)-4-benzyl-5-[tert-butyl(diphenyl)silyl]oxy-1-hydroxyhex-2-ynyl]-2,2-dimethyl-1,3-dioxolan-4-yl]prop-1-enyl]-4-methoxy-6-(methoxymethoxy)benzoate;2-trimethylsilylethyl 2-[(E)-3-[(4S,5S)-5-formyl-2,2-dimethyl-1,3-dioxolan-4-yl]prop-1-enyl]-4-methoxy-6-(methoxymethoxy)benzoate

[(2R,3R)-3-benzyl-5,5-dibromopentan-2-yl]oxy-tert-butyl-diphenylsilane;2-trimethylsilylethyl 2-[(E)-3-[(4S,5R)-5-[(4R,5S)-4-benzyl-5-[tert-butyl(diphenyl)silyl]oxy-1-hydroxyhex-2-ynyl]-2,2-dimethyl-1,3-dioxolan-4-yl]prop-1-enyl]-4-methoxy-6-(methoxymethoxy)benzoate;2-trimethylsilylethyl 2-[(E)-3-[(4S,5S)-5-formyl-2,2-dimethyl-1,3-dioxolan-4-yl]prop-1-enyl]-4-methoxy-6-(methoxymethoxy)benzoate (PubChem CID 161001243) has the molecular formula C104H138Br2O18Si4 and a molecular weight of 1948.38 g/mol. Its IUPAC name is [(2R,3R)-3-benzyl-5,5-dibromopentan-2-yl]oxy-tert-butyl-diphenylsilane;2-trimethylsilylethyl 2-[(E)-3-[(4S,5R)-5-[(4R,5S)-4-benzyl-5-[tert-butyl(diphenyl)silyl]oxy-1-hydroxyhex-2-ynyl]-2,2-dimethyl-1,3-dioxolan-4-yl]prop-1-enyl]-4-methoxy-6-(methoxymethoxy)benzoate;2-trimethylsilylethyl 2-[(E)-3-[(4S,5S)-5-formyl-2,2-dimethyl-1,3-dioxolan-4-yl]prop-1-enyl]-4-methoxy-6-(methoxymethoxy)benzoate.

Molecular Properties

• Compound Name: [(2R,3R)-3-benzyl-5,5-dibromopentan-2-yl]oxy-tert-butyl-diphenylsilane;2-trimethylsilylethyl 2-[(E)-3-[(4S,5R)-5-[(4R,5S)-4-benzyl-5-[tert-butyl(diphenyl)silyl]oxy-1-hydroxyhex-2-ynyl]-2,2-dimethyl-1,3-dioxolan-4-yl]prop-1-enyl]-4-methoxy-6-(methoxymethoxy)benzoate;2-trimethylsilylethyl 2-[(E)-3-[(4S,5S)-5-formyl-2,2-dimethyl-1,3-dioxolan-4-yl]prop-1-enyl]-4-methoxy-6-(methoxymethoxy)benzoate
• PubChem CID: 161001243
• Molecular Formula: C104H138Br2O18Si4
• Molecular Weight: 1948.38 g/mol
• Exact Mass: 1944.73
• IUPAC Name: [(2R,3R)-3-benzyl-5,5-dibromopentan-2-yl]oxy-tert-butyl-diphenylsilane;2-trimethylsilylethyl 2-[(E)-3-[(4S,5R)-5-[(4R,5S)-4-benzyl-5-[tert-butyl(diphenyl)silyl]oxy-1-hydroxyhex-2-ynyl]-2,2-dimethyl-1,3-dioxolan-4-yl]prop-1-enyl]-4-methoxy-6-(methoxymethoxy)benzoate;2-trimethylsilylethyl 2-[(E)-3-[(4S,5S)-5-formyl-2,2-dimethyl-1,3-dioxolan-4-yl]prop-1-enyl]-4-methoxy-6-(methoxymethoxy)benzoate
• SMILES: COCOc1cc(OC)cc(/C=C/C[C@@H]2OC(C)(C)O[C@@H]2C(O)C#C[C@@H](Cc2ccccc2)[C@H](C)O[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)c1C(=O)OCC[Si](C)(C)C.COCOc1cc(OC)cc(/C=C/C[C@@H]2OC(C)(C)O[C@@H]2C=O)c1C(=O)OCC[Si](C)(C)C.C[C@@H](O[Si](c1ccccc1)(c1ccccc1)C(C)(C)C)[C@H](Cc1ccccc1)CC(Br)Br
• InChI: InChI=1S/C52H68O9Si2.C28H34Br2OSi.C24H36O8Si/c1-38(61-63(51(2,3)4,43-25-17-13-18-26-43)44-27-19-14-20-28-44)40(34-39-22-15-12-16-23-39)30-31-45(53)49-46(59-52(5,6)60-49)29-21-24-41-35-42(56-8)36-47(58-37-55-7)48(41)50(54)57-32-33-62(9,10)11;1-22(24(21-27(29)30)20-23-14-8-5-9-15-23)31-32(28(2,3)4,25-16-10-6-11-17-25)26-18-12-7-13-19-26;1-24(2)31-19(21(15-25)32-24)10-8-9-17-13-18(28-4)14-20(30-16-27-3)22(17)23(26)29-11-12-33(5,6)7/h12-28,35-36,38,40,45-46,49,53H,29,32-34,37H2,1-11H3;5-19,22,24,27H,20-21H2,1-4H3;8-9,13-15,19,21H,10-12,16H2,1-7H3/b24-21+;;9-8+/t38-,40-,45?,46-,49+;22-,24-;19-,21+/m010/s1
• InChIKey: TVXGOZTVBPRNDQ-XIRNFKFCSA-N
• XLogP: 20.90
• TPSA: 200.66 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 18
• Rotatable Bonds: 40
• Heavy Atoms: 128
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1948.38
LogP ≤ 5	20.90
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(2R,3R)-3-benzyl-5,5-dibromopentan-2-yl]oxy-tert-butyl-diphenylsilane;2-trimethylsilylethyl 2-[(E)-3-[(4S,5R)-5-[(4R,5S)-4-benzyl-5-[tert-butyl(diphenyl)silyl]oxy-1-hydroxyhex-2-ynyl]-2,2-dimethyl-1,3-dioxolan-4-yl]prop-1-enyl]-4-methoxy-6-(methoxymethoxy)benzoate;2-trimethylsilylethyl 2-[(E)-3-[(4S,5S)-5-formyl-2,2-dimethyl-1,3-dioxolan-4-yl]prop-1-enyl]-4-methoxy-6-(methoxymethoxy)benzoate?

The IUPAC name of [(2R,3R)-3-benzyl-5,5-dibromopentan-2-yl]oxy-tert-butyl-diphenylsilane;2-trimethylsilylethyl 2-[(E)-3-[(4S,5R)-5-[(4R,5S)-4-benzyl-5-[tert-butyl(diphenyl)silyl]oxy-1-hydroxyhex-2-ynyl]-2,2-dimethyl-1,3-dioxolan-4-yl]prop-1-enyl]-4-methoxy-6-(methoxymethoxy)benzoate;2-trimethylsilylethyl 2-[(E)-3-[(4S,5S)-5-formyl-2,2-dimethyl-1,3-dioxolan-4-yl]prop-1-enyl]-4-methoxy-6-(methoxymethoxy)benzoate (CID 161001243) is [(2R,3R)-3-benzyl-5,5-dibromopentan-2-yl]oxy-tert-butyl-diphenylsilane;2-trimethylsilylethyl 2-[(E)-3-[(4S,5R)-5-[(4R,5S)-4-benzyl-5-[tert-butyl(diphenyl)silyl]oxy-1-hydroxyhex-2-ynyl]-2,2-dimethyl-1,3-dioxolan-4-yl]prop-1-enyl]-4-methoxy-6-(methoxymethoxy)benzoate;2-trimethylsilylethyl 2-[(E)-3-[(4S,5S)-5-formyl-2,2-dimethyl-1,3-dioxolan-4-yl]prop-1-enyl]-4-methoxy-6-(methoxymethoxy)benzoate.

What is the SMILES notation for [(2R,3R)-3-benzyl-5,5-dibromopentan-2-yl]oxy-tert-butyl-diphenylsilane;2-trimethylsilylethyl 2-[(E)-3-[(4S,5R)-5-[(4R,5S)-4-benzyl-5-[tert-butyl(diphenyl)silyl]oxy-1-hydroxyhex-2-ynyl]-2,2-dimethyl-1,3-dioxolan-4-yl]prop-1-enyl]-4-methoxy-6-(methoxymethoxy)benzoate;2-trimethylsilylethyl 2-[(E)-3-[(4S,5S)-5-formyl-2,2-dimethyl-1,3-dioxolan-4-yl]prop-1-enyl]-4-methoxy-6-(methoxymethoxy)benzoate?

The canonical SMILES for [(2R,3R)-3-benzyl-5,5-dibromopentan-2-yl]oxy-tert-butyl-diphenylsilane;2-trimethylsilylethyl 2-[(E)-3-[(4S,5R)-5-[(4R,5S)-4-benzyl-5-[tert-butyl(diphenyl)silyl]oxy-1-hydroxyhex-2-ynyl]-2,2-dimethyl-1,3-dioxolan-4-yl]prop-1-enyl]-4-methoxy-6-(methoxymethoxy)benzoate;2-trimethylsilylethyl 2-[(E)-3-[(4S,5S)-5-formyl-2,2-dimethyl-1,3-dioxolan-4-yl]prop-1-enyl]-4-methoxy-6-(methoxymethoxy)benzoate is COCOc1cc(OC)cc(/C=C/C[C@@H]2OC(C)(C)O[C@@H]2C(O)C#C[C@@H](Cc2ccccc2)[C@H](C)O[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)c1C(=O)OCC[Si](C)(C)C.COCOc1cc(OC)cc(/C=C/C[C@@H]2OC(C)(C)O[C@@H]2C=O)c1C(=O)OCC[Si](C)(C)C.C[C@@H](O[Si](c1ccccc1)(c1ccccc1)C(C)(C)C)[C@H](Cc1ccccc1)CC(Br)Br.

What is the InChIKey of [(2R,3R)-3-benzyl-5,5-dibromopentan-2-yl]oxy-tert-butyl-diphenylsilane;2-trimethylsilylethyl 2-[(E)-3-[(4S,5R)-5-[(4R,5S)-4-benzyl-5-[tert-butyl(diphenyl)silyl]oxy-1-hydroxyhex-2-ynyl]-2,2-dimethyl-1,3-dioxolan-4-yl]prop-1-enyl]-4-methoxy-6-(methoxymethoxy)benzoate;2-trimethylsilylethyl 2-[(E)-3-[(4S,5S)-5-formyl-2,2-dimethyl-1,3-dioxolan-4-yl]prop-1-enyl]-4-methoxy-6-(methoxymethoxy)benzoate?

The InChIKey is TVXGOZTVBPRNDQ-XIRNFKFCSA-N. The full InChI is InChI=1S/C52H68O9Si2.C28H34Br2OSi.C24H36O8Si/c1-38(61-63(51(2,3)4,43-25-17-13-18-26-43)44-27-19-14-20-28-44)40(34-39-22-15-12-16-23-39)30-31-45(53)49-46(59-52(5,6)60-49)29-21-24-41-35-42(56-8)36-47(58-37-55-7)48(41)50(54)57-32-33-62(9,10)11;1-22(24(21-27(29)30)20-23-14-8-5-9-15-23)31-32(28(2,3)4,25-16-10-6-11-17-25)26-18-12-7-13-19-26;1-24(2)31-19(21(15-25)32-24)10-8-9-17-13-18(28-4)14-20(30-16-27-3)22(17)23(26)29-11-12-33(5,6)7/h12-28,35-36,38,40,45-46,49,53H,29,32-34,37H2,1-11H3;5-19,22,24,27H,20-21H2,1-4H3;8-9,13-15,19,21H,10-12,16H2,1-7H3/b24-21+;;9-8+/t38-,40-,45?,46-,49+;22-,24-;19-,21+/m010/s1.

What are the key properties of [(2R,3R)-3-benzyl-5,5-dibromopentan-2-yl]oxy-tert-butyl-diphenylsilane;2-trimethylsilylethyl 2-[(E)-3-[(4S,5R)-5-[(4R,5S)-4-benzyl-5-[tert-butyl(diphenyl)silyl]oxy-1-hydroxyhex-2-ynyl]-2,2-dimethyl-1,3-dioxolan-4-yl]prop-1-enyl]-4-methoxy-6-(methoxymethoxy)benzoate;2-trimethylsilylethyl 2-[(E)-3-[(4S,5S)-5-formyl-2,2-dimethyl-1,3-dioxolan-4-yl]prop-1-enyl]-4-methoxy-6-(methoxymethoxy)benzoate?

[(2R,3R)-3-benzyl-5,5-dibromopentan-2-yl]oxy-tert-butyl-diphenylsilane;2-trimethylsilylethyl 2-[(E)-3-[(4S,5R)-5-[(4R,5S)-4-benzyl-5-[tert-butyl(diphenyl)silyl]oxy-1-hydroxyhex-2-ynyl]-2,2-dimethyl-1,3-dioxolan-4-yl]prop-1-enyl]-4-methoxy-6-(methoxymethoxy)benzoate;2-trimethylsilylethyl 2-[(E)-3-[(4S,5S)-5-formyl-2,2-dimethyl-1,3-dioxolan-4-yl]prop-1-enyl]-4-methoxy-6-(methoxymethoxy)benzoate has a molecular weight of 1948.38 g/mol, XLogP of 20.90, 40 rotatable bonds, 1 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3R)-3-benzyl-5,5-dibromopentan-2-yl]oxy-tert-butyl-diphenylsilane;2-trimethylsilylethyl 2-[(E)-3-[(4S,5R)-5-[(4R,5S)-4-benzyl-5-[tert-butyl(diphenyl)silyl]oxy-1-hydroxyhex-2-ynyl]-2,2-dimethyl-1,3-dioxolan-4-yl]prop-1-enyl]-4-methoxy-6-(methoxymethoxy)benzoate;2-trimethylsilylethyl 2-[(E)-3-[(4S,5S)-5-formyl-2,2-dimethyl-1,3-dioxolan-4-yl]prop-1-enyl]-4-methoxy-6-(methoxymethoxy)benzoate is sourced from PubChem (CID 161001243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).