2-[(4S,5S)-5-[(E,1S,4R,5S)-5-[tert-butyl(dimethyl)silyl]oxy-2-fluoro-1-[(4-methoxyphenyl)methoxy]-4-methylhex-2-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]ethanol;2-[(4S,5S)-5-[(E,1S,4R,5S)-5-[tert-butyl(dimethyl)silyl]oxy-2-fluoro-1-[(4-methoxyphenyl)methoxy]-4-methylhex-2-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]ethyl 2,2-dimethylpropanoate

C61H102F2O13Si2 — CID 162117293

About 2-[(4S,5S)-5-[(E,1S,4R,5S)-5-[tert-butyl(dimethyl)silyl]oxy-2-fluoro-1-[(4-methoxyphenyl)methoxy]-4-methylhex-2-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]ethanol;2-[(4S,5S)-5-[(E,1S,4R,5S)-5-[tert-butyl(dimethyl)silyl]oxy-2-fluoro-1-[(4-methoxyphenyl)methoxy]-4-methylhex-2-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]ethyl 2,2-dimethylpropanoate

2-[(4S,5S)-5-[(E,1S,4R,5S)-5-[tert-butyl(dimethyl)silyl]oxy-2-fluoro-1-[(4-methoxyphenyl)methoxy]-4-methylhex-2-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]ethanol;2-[(4S,5S)-5-[(E,1S,4R,5S)-5-[tert-butyl(dimethyl)silyl]oxy-2-fluoro-1-[(4-methoxyphenyl)methoxy]-4-methylhex-2-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]ethyl 2,2-dimethylpropanoate (PubChem CID 162117293) has the molecular formula C61H102F2O13Si2 and a molecular weight of 1137.64 g/mol. Its IUPAC name is 2-[(4S,5S)-5-[(E,1S,4R,5S)-5-[tert-butyl(dimethyl)silyl]oxy-2-fluoro-1-[(4-methoxyphenyl)methoxy]-4-methylhex-2-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]ethanol;2-[(4S,5S)-5-[(E,1S,4R,5S)-5-[tert-butyl(dimethyl)silyl]oxy-2-fluoro-1-[(4-methoxyphenyl)methoxy]-4-methylhex-2-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]ethyl 2,2-dimethylpropanoate.

Molecular Properties

• Compound Name: 2-[(4S,5S)-5-[(E,1S,4R,5S)-5-[tert-butyl(dimethyl)silyl]oxy-2-fluoro-1-[(4-methoxyphenyl)methoxy]-4-methylhex-2-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]ethanol;2-[(4S,5S)-5-[(E,1S,4R,5S)-5-[tert-butyl(dimethyl)silyl]oxy-2-fluoro-1-[(4-methoxyphenyl)methoxy]-4-methylhex-2-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]ethyl 2,2-dimethylpropanoate
• PubChem CID: 162117293
• Molecular Formula: C61H102F2O13Si2
• Molecular Weight: 1137.64 g/mol
• Exact Mass: 1136.68
• IUPAC Name: 2-[(4S,5S)-5-[(E,1S,4R,5S)-5-[tert-butyl(dimethyl)silyl]oxy-2-fluoro-1-[(4-methoxyphenyl)methoxy]-4-methylhex-2-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]ethanol;2-[(4S,5S)-5-[(E,1S,4R,5S)-5-[tert-butyl(dimethyl)silyl]oxy-2-fluoro-1-[(4-methoxyphenyl)methoxy]-4-methylhex-2-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]ethyl 2,2-dimethylpropanoate
• SMILES: COc1ccc(CO[C@H](/C(F)=C\[C@@H](C)[C@H](C)O[Si](C)(C)C(C)(C)C)[C@H]2OC(C)(C)O[C@H]2CCO)cc1.COc1ccc(CO[C@H](/C(F)=C\[C@@H](C)[C@H](C)O[Si](C)(C)C(C)(C)C)[C@H]2OC(C)(C)O[C@H]2CCOC(=O)C(C)(C)C)cc1
• InChI: InChI=1S/C33H55FO7Si.C28H47FO6Si/c1-22(23(2)41-42(12,13)32(6,7)8)20-26(34)28(38-21-24-14-16-25(36-11)17-15-24)29-27(39-33(9,10)40-29)18-19-37-30(35)31(3,4)5;1-19(20(2)35-36(9,10)27(3,4)5)17-23(29)25(26-24(15-16-30)33-28(6,7)34-26)32-18-21-11-13-22(31-8)14-12-21/h14-17,20,22-23,27-29H,18-19,21H2,1-13H3;11-14,17,19-20,24-26,30H,15-16,18H2,1-10H3/b26-20+;23-17+/t22-,23+,27+,28-,29+;19-,20+,24+,25-,26+/m11/s1
• InChIKey: ZGXZBVAKQOZLED-ZBCUWICNSA-N
• XLogP: 14.36
• TPSA: 138.83 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 13
• Rotatable Bonds: 25
• Heavy Atoms: 78
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1137.64
LogP ≤ 5	14.36
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[(4S,5S)-5-[(E,1S,4R,5S)-5-[tert-butyl(dimethyl)silyl]oxy-2-fluoro-1-[(4-methoxyphenyl)methoxy]-4-methylhex-2-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]ethanol;2-[(4S,5S)-5-[(E,1S,4R,5S)-5-[tert-butyl(dimethyl)silyl]oxy-2-fluoro-1-[(4-methoxyphenyl)methoxy]-4-methylhex-2-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]ethyl 2,2-dimethylpropanoate?

The IUPAC name of 2-[(4S,5S)-5-[(E,1S,4R,5S)-5-[tert-butyl(dimethyl)silyl]oxy-2-fluoro-1-[(4-methoxyphenyl)methoxy]-4-methylhex-2-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]ethanol;2-[(4S,5S)-5-[(E,1S,4R,5S)-5-[tert-butyl(dimethyl)silyl]oxy-2-fluoro-1-[(4-methoxyphenyl)methoxy]-4-methylhex-2-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]ethyl 2,2-dimethylpropanoate (CID 162117293) is 2-[(4S,5S)-5-[(E,1S,4R,5S)-5-[tert-butyl(dimethyl)silyl]oxy-2-fluoro-1-[(4-methoxyphenyl)methoxy]-4-methylhex-2-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]ethanol;2-[(4S,5S)-5-[(E,1S,4R,5S)-5-[tert-butyl(dimethyl)silyl]oxy-2-fluoro-1-[(4-methoxyphenyl)methoxy]-4-methylhex-2-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]ethyl 2,2-dimethylpropanoate.

What is the SMILES notation for 2-[(4S,5S)-5-[(E,1S,4R,5S)-5-[tert-butyl(dimethyl)silyl]oxy-2-fluoro-1-[(4-methoxyphenyl)methoxy]-4-methylhex-2-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]ethanol;2-[(4S,5S)-5-[(E,1S,4R,5S)-5-[tert-butyl(dimethyl)silyl]oxy-2-fluoro-1-[(4-methoxyphenyl)methoxy]-4-methylhex-2-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]ethyl 2,2-dimethylpropanoate?

The canonical SMILES for 2-[(4S,5S)-5-[(E,1S,4R,5S)-5-[tert-butyl(dimethyl)silyl]oxy-2-fluoro-1-[(4-methoxyphenyl)methoxy]-4-methylhex-2-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]ethanol;2-[(4S,5S)-5-[(E,1S,4R,5S)-5-[tert-butyl(dimethyl)silyl]oxy-2-fluoro-1-[(4-methoxyphenyl)methoxy]-4-methylhex-2-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]ethyl 2,2-dimethylpropanoate is COc1ccc(CO[C@H](/C(F)=C\[C@@H](C)[C@H](C)O[Si](C)(C)C(C)(C)C)[C@H]2OC(C)(C)O[C@H]2CCO)cc1.COc1ccc(CO[C@H](/C(F)=C\[C@@H](C)[C@H](C)O[Si](C)(C)C(C)(C)C)[C@H]2OC(C)(C)O[C@H]2CCOC(=O)C(C)(C)C)cc1.

What is the InChIKey of 2-[(4S,5S)-5-[(E,1S,4R,5S)-5-[tert-butyl(dimethyl)silyl]oxy-2-fluoro-1-[(4-methoxyphenyl)methoxy]-4-methylhex-2-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]ethanol;2-[(4S,5S)-5-[(E,1S,4R,5S)-5-[tert-butyl(dimethyl)silyl]oxy-2-fluoro-1-[(4-methoxyphenyl)methoxy]-4-methylhex-2-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]ethyl 2,2-dimethylpropanoate?

The InChIKey is ZGXZBVAKQOZLED-ZBCUWICNSA-N. The full InChI is InChI=1S/C33H55FO7Si.C28H47FO6Si/c1-22(23(2)41-42(12,13)32(6,7)8)20-26(34)28(38-21-24-14-16-25(36-11)17-15-24)29-27(39-33(9,10)40-29)18-19-37-30(35)31(3,4)5;1-19(20(2)35-36(9,10)27(3,4)5)17-23(29)25(26-24(15-16-30)33-28(6,7)34-26)32-18-21-11-13-22(31-8)14-12-21/h14-17,20,22-23,27-29H,18-19,21H2,1-13H3;11-14,17,19-20,24-26,30H,15-16,18H2,1-10H3/b26-20+;23-17+/t22-,23+,27+,28-,29+;19-,20+,24+,25-,26+/m11/s1.

What are the key properties of 2-[(4S,5S)-5-[(E,1S,4R,5S)-5-[tert-butyl(dimethyl)silyl]oxy-2-fluoro-1-[(4-methoxyphenyl)methoxy]-4-methylhex-2-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]ethanol;2-[(4S,5S)-5-[(E,1S,4R,5S)-5-[tert-butyl(dimethyl)silyl]oxy-2-fluoro-1-[(4-methoxyphenyl)methoxy]-4-methylhex-2-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]ethyl 2,2-dimethylpropanoate?

2-[(4S,5S)-5-[(E,1S,4R,5S)-5-[tert-butyl(dimethyl)silyl]oxy-2-fluoro-1-[(4-methoxyphenyl)methoxy]-4-methylhex-2-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]ethanol;2-[(4S,5S)-5-[(E,1S,4R,5S)-5-[tert-butyl(dimethyl)silyl]oxy-2-fluoro-1-[(4-methoxyphenyl)methoxy]-4-methylhex-2-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]ethyl 2,2-dimethylpropanoate has a molecular weight of 1137.64 g/mol, XLogP of 14.36, 25 rotatable bonds, 1 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(4S,5S)-5-[(E,1S,4R,5S)-5-[tert-butyl(dimethyl)silyl]oxy-2-fluoro-1-[(4-methoxyphenyl)methoxy]-4-methylhex-2-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]ethanol;2-[(4S,5S)-5-[(E,1S,4R,5S)-5-[tert-butyl(dimethyl)silyl]oxy-2-fluoro-1-[(4-methoxyphenyl)methoxy]-4-methylhex-2-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]ethyl 2,2-dimethylpropanoate is sourced from PubChem (CID 162117293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).