molecular fluorine;2-trimethylsilylethyl 2-[(E)-3-[(4S,5R)-5-[(Z)-5-[tert-butyl(diphenyl)silyl]oxy-5-fluorooxy-1-hydroxypent-2-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]prop-1-enyl]-4-methoxy-6-(methoxymethoxy)benzoate;2-trimethylsilylethyl 2-[(E)-3-[(4S,5R)-5-[(5R)-5-[tert-butyl(diphenyl)silyl]oxy-6,6,6-trifluoro-1-hydroxyhex-2-ynyl]-2,2-dimethyl-1,3-dioxolan-4-yl]prop-1-enyl]-4-methoxy-6-(methoxymethoxy)benzoate

C89H120F6O19Si4 — CID 160837283

About molecular fluorine;2-trimethylsilylethyl 2-[(E)-3-[(4S,5R)-5-[(Z)-5-[tert-butyl(diphenyl)silyl]oxy-5-fluorooxy-1-hydroxypent-2-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]prop-1-enyl]-4-methoxy-6-(methoxymethoxy)benzoate;2-trimethylsilylethyl 2-[(E)-3-[(4S,5R)-5-[(5R)-5-[tert-butyl(diphenyl)silyl]oxy-6,6,6-trifluoro-1-hydroxyhex-2-ynyl]-2,2-dimethyl-1,3-dioxolan-4-yl]prop-1-enyl]-4-methoxy-6-(methoxymethoxy)benzoate

molecular fluorine;2-trimethylsilylethyl 2-[(E)-3-[(4S,5R)-5-[(Z)-5-[tert-butyl(diphenyl)silyl]oxy-5-fluorooxy-1-hydroxypent-2-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]prop-1-enyl]-4-methoxy-6-(methoxymethoxy)benzoate;2-trimethylsilylethyl 2-[(E)-3-[(4S,5R)-5-[(5R)-5-[tert-butyl(diphenyl)silyl]oxy-6,6,6-trifluoro-1-hydroxyhex-2-ynyl]-2,2-dimethyl-1,3-dioxolan-4-yl]prop-1-enyl]-4-methoxy-6-(methoxymethoxy)benzoate (PubChem CID 160837283) has the molecular formula C89H120F6O19Si4 and a molecular weight of 1720.25 g/mol. Its IUPAC name is molecular fluorine;2-trimethylsilylethyl 2-[(E)-3-[(4S,5R)-5-[(Z)-5-[tert-butyl(diphenyl)silyl]oxy-5-fluorooxy-1-hydroxypent-2-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]prop-1-enyl]-4-methoxy-6-(methoxymethoxy)benzoate;2-trimethylsilylethyl 2-[(E)-3-[(4S,5R)-5-[(5R)-5-[tert-butyl(diphenyl)silyl]oxy-6,6,6-trifluoro-1-hydroxyhex-2-ynyl]-2,2-dimethyl-1,3-dioxolan-4-yl]prop-1-enyl]-4-methoxy-6-(methoxymethoxy)benzoate.

Molecular Properties

• Compound Name: molecular fluorine;2-trimethylsilylethyl 2-[(E)-3-[(4S,5R)-5-[(Z)-5-[tert-butyl(diphenyl)silyl]oxy-5-fluorooxy-1-hydroxypent-2-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]prop-1-enyl]-4-methoxy-6-(methoxymethoxy)benzoate;2-trimethylsilylethyl 2-[(E)-3-[(4S,5R)-5-[(5R)-5-[tert-butyl(diphenyl)silyl]oxy-6,6,6-trifluoro-1-hydroxyhex-2-ynyl]-2,2-dimethyl-1,3-dioxolan-4-yl]prop-1-enyl]-4-methoxy-6-(methoxymethoxy)benzoate
• PubChem CID: 160837283
• Molecular Formula: C89H120F6O19Si4
• Molecular Weight: 1720.25 g/mol
• Exact Mass: 1718.74
• IUPAC Name: molecular fluorine;2-trimethylsilylethyl 2-[(E)-3-[(4S,5R)-5-[(Z)-5-[tert-butyl(diphenyl)silyl]oxy-5-fluorooxy-1-hydroxypent-2-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]prop-1-enyl]-4-methoxy-6-(methoxymethoxy)benzoate;2-trimethylsilylethyl 2-[(E)-3-[(4S,5R)-5-[(5R)-5-[tert-butyl(diphenyl)silyl]oxy-6,6,6-trifluoro-1-hydroxyhex-2-ynyl]-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\CC(OF)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)C#CC[C@@H](O[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)C(F)(F)F)c1C(=O)OCC[Si](C)(C)C.FF
• InChI: InChI=1S/C45H59F3O9Si2.C44H61FO10Si2.F2/c1-43(2,3)59(34-20-13-11-14-21-34,35-22-15-12-16-23-35)57-39(45(46,47)48)26-18-24-36(49)41-37(55-44(4,5)56-41)25-17-19-32-29-33(52-7)30-38(54-31-51-6)40(32)42(50)53-27-28-58(8,9)10;1-43(2,3)57(34-20-13-11-14-21-34,35-22-15-12-16-23-35)55-39(54-45)26-18-24-36(46)41-37(52-44(4,5)53-41)25-17-19-32-29-33(49-7)30-38(51-31-48-6)40(32)42(47)50-27-28-56(8,9)10;1-2/h11-17,19-23,29-30,36-37,39,41,49H,25-28,31H2,1-10H3;11-24,29-30,36-37,39,41,46H,25-28,31H2,1-10H3;/b19-17+;19-17+,24-18-;/t36?,37-,39+,41+;36?,37-,39?,41+;/m00./s1
• InChIKey: SHOLIOCCNXAMJP-AABAXERVSA-N
• XLogP: 17.41
• TPSA: 213.05 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 19
• Rotatable Bonds: 37
• Heavy Atoms: 118
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1720.25
LogP ≤ 5	17.41
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	19

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'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of molecular fluorine;2-trimethylsilylethyl 2-[(E)-3-[(4S,5R)-5-[(Z)-5-[tert-butyl(diphenyl)silyl]oxy-5-fluorooxy-1-hydroxypent-2-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]prop-1-enyl]-4-methoxy-6-(methoxymethoxy)benzoate;2-trimethylsilylethyl 2-[(E)-3-[(4S,5R)-5-[(5R)-5-[tert-butyl(diphenyl)silyl]oxy-6,6,6-trifluoro-1-hydroxyhex-2-ynyl]-2,2-dimethyl-1,3-dioxolan-4-yl]prop-1-enyl]-4-methoxy-6-(methoxymethoxy)benzoate?

The IUPAC name of molecular fluorine;2-trimethylsilylethyl 2-[(E)-3-[(4S,5R)-5-[(Z)-5-[tert-butyl(diphenyl)silyl]oxy-5-fluorooxy-1-hydroxypent-2-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]prop-1-enyl]-4-methoxy-6-(methoxymethoxy)benzoate;2-trimethylsilylethyl 2-[(E)-3-[(4S,5R)-5-[(5R)-5-[tert-butyl(diphenyl)silyl]oxy-6,6,6-trifluoro-1-hydroxyhex-2-ynyl]-2,2-dimethyl-1,3-dioxolan-4-yl]prop-1-enyl]-4-methoxy-6-(methoxymethoxy)benzoate (CID 160837283) is molecular fluorine;2-trimethylsilylethyl 2-[(E)-3-[(4S,5R)-5-[(Z)-5-[tert-butyl(diphenyl)silyl]oxy-5-fluorooxy-1-hydroxypent-2-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]prop-1-enyl]-4-methoxy-6-(methoxymethoxy)benzoate;2-trimethylsilylethyl 2-[(E)-3-[(4S,5R)-5-[(5R)-5-[tert-butyl(diphenyl)silyl]oxy-6,6,6-trifluoro-1-hydroxyhex-2-ynyl]-2,2-dimethyl-1,3-dioxolan-4-yl]prop-1-enyl]-4-methoxy-6-(methoxymethoxy)benzoate.

What is the SMILES notation for molecular fluorine;2-trimethylsilylethyl 2-[(E)-3-[(4S,5R)-5-[(Z)-5-[tert-butyl(diphenyl)silyl]oxy-5-fluorooxy-1-hydroxypent-2-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]prop-1-enyl]-4-methoxy-6-(methoxymethoxy)benzoate;2-trimethylsilylethyl 2-[(E)-3-[(4S,5R)-5-[(5R)-5-[tert-butyl(diphenyl)silyl]oxy-6,6,6-trifluoro-1-hydroxyhex-2-ynyl]-2,2-dimethyl-1,3-dioxolan-4-yl]prop-1-enyl]-4-methoxy-6-(methoxymethoxy)benzoate?

The canonical SMILES for molecular fluorine;2-trimethylsilylethyl 2-[(E)-3-[(4S,5R)-5-[(Z)-5-[tert-butyl(diphenyl)silyl]oxy-5-fluorooxy-1-hydroxypent-2-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]prop-1-enyl]-4-methoxy-6-(methoxymethoxy)benzoate;2-trimethylsilylethyl 2-[(E)-3-[(4S,5R)-5-[(5R)-5-[tert-butyl(diphenyl)silyl]oxy-6,6,6-trifluoro-1-hydroxyhex-2-ynyl]-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\CC(OF)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)C#CC[C@@H](O[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)C(F)(F)F)c1C(=O)OCC[Si](C)(C)C.FF.

What is the InChIKey of molecular fluorine;2-trimethylsilylethyl 2-[(E)-3-[(4S,5R)-5-[(Z)-5-[tert-butyl(diphenyl)silyl]oxy-5-fluorooxy-1-hydroxypent-2-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]prop-1-enyl]-4-methoxy-6-(methoxymethoxy)benzoate;2-trimethylsilylethyl 2-[(E)-3-[(4S,5R)-5-[(5R)-5-[tert-butyl(diphenyl)silyl]oxy-6,6,6-trifluoro-1-hydroxyhex-2-ynyl]-2,2-dimethyl-1,3-dioxolan-4-yl]prop-1-enyl]-4-methoxy-6-(methoxymethoxy)benzoate?

The InChIKey is SHOLIOCCNXAMJP-AABAXERVSA-N. The full InChI is InChI=1S/C45H59F3O9Si2.C44H61FO10Si2.F2/c1-43(2,3)59(34-20-13-11-14-21-34,35-22-15-12-16-23-35)57-39(45(46,47)48)26-18-24-36(49)41-37(55-44(4,5)56-41)25-17-19-32-29-33(52-7)30-38(54-31-51-6)40(32)42(50)53-27-28-58(8,9)10;1-43(2,3)57(34-20-13-11-14-21-34,35-22-15-12-16-23-35)55-39(54-45)26-18-24-36(46)41-37(52-44(4,5)53-41)25-17-19-32-29-33(49-7)30-38(51-31-48-6)40(32)42(47)50-27-28-56(8,9)10;1-2/h11-17,19-23,29-30,36-37,39,41,49H,25-28,31H2,1-10H3;11-24,29-30,36-37,39,41,46H,25-28,31H2,1-10H3;/b19-17+;19-17+,24-18-;/t36?,37-,39+,41+;36?,37-,39?,41+;/m00./s1.

What are the key properties of molecular fluorine;2-trimethylsilylethyl 2-[(E)-3-[(4S,5R)-5-[(Z)-5-[tert-butyl(diphenyl)silyl]oxy-5-fluorooxy-1-hydroxypent-2-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]prop-1-enyl]-4-methoxy-6-(methoxymethoxy)benzoate;2-trimethylsilylethyl 2-[(E)-3-[(4S,5R)-5-[(5R)-5-[tert-butyl(diphenyl)silyl]oxy-6,6,6-trifluoro-1-hydroxyhex-2-ynyl]-2,2-dimethyl-1,3-dioxolan-4-yl]prop-1-enyl]-4-methoxy-6-(methoxymethoxy)benzoate?

molecular fluorine;2-trimethylsilylethyl 2-[(E)-3-[(4S,5R)-5-[(Z)-5-[tert-butyl(diphenyl)silyl]oxy-5-fluorooxy-1-hydroxypent-2-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]prop-1-enyl]-4-methoxy-6-(methoxymethoxy)benzoate;2-trimethylsilylethyl 2-[(E)-3-[(4S,5R)-5-[(5R)-5-[tert-butyl(diphenyl)silyl]oxy-6,6,6-trifluoro-1-hydroxyhex-2-ynyl]-2,2-dimethyl-1,3-dioxolan-4-yl]prop-1-enyl]-4-methoxy-6-(methoxymethoxy)benzoate has a molecular weight of 1720.25 g/mol, XLogP of 17.41, 37 rotatable bonds, 2 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for molecular fluorine;2-trimethylsilylethyl 2-[(E)-3-[(4S,5R)-5-[(Z)-5-[tert-butyl(diphenyl)silyl]oxy-5-fluorooxy-1-hydroxypent-2-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]prop-1-enyl]-4-methoxy-6-(methoxymethoxy)benzoate;2-trimethylsilylethyl 2-[(E)-3-[(4S,5R)-5-[(5R)-5-[tert-butyl(diphenyl)silyl]oxy-6,6,6-trifluoro-1-hydroxyhex-2-ynyl]-2,2-dimethyl-1,3-dioxolan-4-yl]prop-1-enyl]-4-methoxy-6-(methoxymethoxy)benzoate is sourced from PubChem (CID 160837283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).