2-[(2S,3R,4R,5R)-5-[3-[tert-butyl(dimethyl)silyl]oxy-4,4,4-trifluorobutyl]-3-(hydroxymethyl)-4-methoxyoxolan-2-yl]ethyl 2,2-dimethylpropanoate

C23H43F3O6Si — CID 59916216

About 2-[(2S,3R,4R,5R)-5-[3-[tert-butyl(dimethyl)silyl]oxy-4,4,4-trifluorobutyl]-3-(hydroxymethyl)-4-methoxyoxolan-2-yl]ethyl 2,2-dimethylpropanoate

2-[(2S,3R,4R,5R)-5-[3-[tert-butyl(dimethyl)silyl]oxy-4,4,4-trifluorobutyl]-3-(hydroxymethyl)-4-methoxyoxolan-2-yl]ethyl 2,2-dimethylpropanoate (PubChem CID 59916216) has the molecular formula C23H43F3O6Si and a molecular weight of 500.67 g/mol. Its IUPAC name is 2-[(2S,3R,4R,5R)-5-[3-[tert-butyl(dimethyl)silyl]oxy-4,4,4-trifluorobutyl]-3-(hydroxymethyl)-4-methoxyoxolan-2-yl]ethyl 2,2-dimethylpropanoate.

Molecular Properties

• Compound Name: 2-[(2S,3R,4R,5R)-5-[3-[tert-butyl(dimethyl)silyl]oxy-4,4,4-trifluorobutyl]-3-(hydroxymethyl)-4-methoxyoxolan-2-yl]ethyl 2,2-dimethylpropanoate
• PubChem CID: 59916216
• Molecular Formula: C23H43F3O6Si
• Molecular Weight: 500.67 g/mol
• Exact Mass: 500.28
• IUPAC Name: 2-[(2S,3R,4R,5R)-5-[3-[tert-butyl(dimethyl)silyl]oxy-4,4,4-trifluorobutyl]-3-(hydroxymethyl)-4-methoxyoxolan-2-yl]ethyl 2,2-dimethylpropanoate
• SMILES: CO[C@@H]1[C@H](CO)[C@H](CCOC(=O)C(C)(C)C)O[C@@H]1CCC(O[Si](C)(C)C(C)(C)C)C(F)(F)F
• InChI: InChI=1S/C23H43F3O6Si/c1-21(2,3)20(28)30-13-12-16-15(14-27)19(29-7)17(31-16)10-11-18(23(24,25)26)32-33(8,9)22(4,5)6/h15-19,27H,10-14H2,1-9H3/t15-,16+,17-,18?,19-/m1/s1
• InChIKey: WWQBLJSXGPOCFW-IPKUYHNJSA-N
• XLogP: 5.09
• TPSA: 74.22 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	500.67
LogP ≤ 5	5.09
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[(2S,3R,4R,5R)-5-[3-[tert-butyl(dimethyl)silyl]oxy-4,4,4-trifluorobutyl]-3-(hydroxymethyl)-4-methoxyoxolan-2-yl]ethyl 2,2-dimethylpropanoate?

The IUPAC name of 2-[(2S,3R,4R,5R)-5-[3-[tert-butyl(dimethyl)silyl]oxy-4,4,4-trifluorobutyl]-3-(hydroxymethyl)-4-methoxyoxolan-2-yl]ethyl 2,2-dimethylpropanoate (CID 59916216) is 2-[(2S,3R,4R,5R)-5-[3-[tert-butyl(dimethyl)silyl]oxy-4,4,4-trifluorobutyl]-3-(hydroxymethyl)-4-methoxyoxolan-2-yl]ethyl 2,2-dimethylpropanoate.

What is the SMILES notation for 2-[(2S,3R,4R,5R)-5-[3-[tert-butyl(dimethyl)silyl]oxy-4,4,4-trifluorobutyl]-3-(hydroxymethyl)-4-methoxyoxolan-2-yl]ethyl 2,2-dimethylpropanoate?

The canonical SMILES for 2-[(2S,3R,4R,5R)-5-[3-[tert-butyl(dimethyl)silyl]oxy-4,4,4-trifluorobutyl]-3-(hydroxymethyl)-4-methoxyoxolan-2-yl]ethyl 2,2-dimethylpropanoate is CO[C@@H]1[C@H](CO)[C@H](CCOC(=O)C(C)(C)C)O[C@@H]1CCC(O[Si](C)(C)C(C)(C)C)C(F)(F)F.

What is the InChIKey of 2-[(2S,3R,4R,5R)-5-[3-[tert-butyl(dimethyl)silyl]oxy-4,4,4-trifluorobutyl]-3-(hydroxymethyl)-4-methoxyoxolan-2-yl]ethyl 2,2-dimethylpropanoate?

The InChIKey is WWQBLJSXGPOCFW-IPKUYHNJSA-N. The full InChI is InChI=1S/C23H43F3O6Si/c1-21(2,3)20(28)30-13-12-16-15(14-27)19(29-7)17(31-16)10-11-18(23(24,25)26)32-33(8,9)22(4,5)6/h15-19,27H,10-14H2,1-9H3/t15-,16+,17-,18?,19-/m1/s1.

What are the key properties of 2-[(2S,3R,4R,5R)-5-[3-[tert-butyl(dimethyl)silyl]oxy-4,4,4-trifluorobutyl]-3-(hydroxymethyl)-4-methoxyoxolan-2-yl]ethyl 2,2-dimethylpropanoate?

2-[(2S,3R,4R,5R)-5-[3-[tert-butyl(dimethyl)silyl]oxy-4,4,4-trifluorobutyl]-3-(hydroxymethyl)-4-methoxyoxolan-2-yl]ethyl 2,2-dimethylpropanoate has a molecular weight of 500.67 g/mol, XLogP of 5.09, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(2S,3R,4R,5R)-5-[3-[tert-butyl(dimethyl)silyl]oxy-4,4,4-trifluorobutyl]-3-(hydroxymethyl)-4-methoxyoxolan-2-yl]ethyl 2,2-dimethylpropanoate is sourced from PubChem (CID 59916216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).