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

C44H61FO10Si2 — CID 58750109

About 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-[(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 (PubChem CID 58750109) has the molecular formula C44H61FO10Si2 and a molecular weight of 825.13 g/mol. Its IUPAC name is 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.

Molecular Properties

• Compound Name: 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
• PubChem CID: 58750109
• Molecular Formula: C44H61FO10Si2
• Molecular Weight: 825.13 g/mol
• Exact Mass: 824.38
• IUPAC Name: 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
• 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
• InChI: InChI=1S/C44H61FO10Si2/c1-43(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/h11-24,29-30,36-37,39,41,46H,25-28,31H2,1-10H3/b19-17+,24-18-/t36?,37-,39?,41+/m0/s1
• InChIKey: XSLUTPOEVLSIMG-YQBMWCPPSA-N
• XLogP: 8.21
• TPSA: 111.14 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 20
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	825.13
LogP ≤ 5	8.21
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

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 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?

The IUPAC name of 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 (CID 58750109) is 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.

What is the SMILES notation for 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?

The canonical SMILES for 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 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.

What is the InChIKey of 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?

The InChIKey is XSLUTPOEVLSIMG-YQBMWCPPSA-N. The full InChI is InChI=1S/C44H61FO10Si2/c1-43(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/h11-24,29-30,36-37,39,41,46H,25-28,31H2,1-10H3/b19-17+,24-18-/t36?,37-,39?,41+/m0/s1.

What are the key properties of 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-[(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 has a molecular weight of 825.13 g/mol, XLogP of 8.21, 20 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 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 is sourced from PubChem (CID 58750109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).