2-[(2S,3S,4S,5R)-5-[3-[tert-butyl(dimethyl)silyl]oxy-4,4,4-trifluorobutyl]-4-methoxy-3-[(4-methoxyphenyl)methoxy]oxolan-2-yl]ethanol

C25H41F3O6Si — CID 59916244

About 2-[(2S,3S,4S,5R)-5-[3-[tert-butyl(dimethyl)silyl]oxy-4,4,4-trifluorobutyl]-4-methoxy-3-[(4-methoxyphenyl)methoxy]oxolan-2-yl]ethanol

2-[(2S,3S,4S,5R)-5-[3-[tert-butyl(dimethyl)silyl]oxy-4,4,4-trifluorobutyl]-4-methoxy-3-[(4-methoxyphenyl)methoxy]oxolan-2-yl]ethanol (PubChem CID 59916244) has the molecular formula C25H41F3O6Si and a molecular weight of 522.68 g/mol. Its IUPAC name is 2-[(2S,3S,4S,5R)-5-[3-[tert-butyl(dimethyl)silyl]oxy-4,4,4-trifluorobutyl]-4-methoxy-3-[(4-methoxyphenyl)methoxy]oxolan-2-yl]ethanol.

Molecular Properties

• Compound Name: 2-[(2S,3S,4S,5R)-5-[3-[tert-butyl(dimethyl)silyl]oxy-4,4,4-trifluorobutyl]-4-methoxy-3-[(4-methoxyphenyl)methoxy]oxolan-2-yl]ethanol
• PubChem CID: 59916244
• Molecular Formula: C25H41F3O6Si
• Molecular Weight: 522.68 g/mol
• Exact Mass: 522.26
• IUPAC Name: 2-[(2S,3S,4S,5R)-5-[3-[tert-butyl(dimethyl)silyl]oxy-4,4,4-trifluorobutyl]-4-methoxy-3-[(4-methoxyphenyl)methoxy]oxolan-2-yl]ethanol
• SMILES: COc1ccc(CO[C@@H]2[C@@H](OC)[C@@H](CCC(O[Si](C)(C)C(C)(C)C)C(F)(F)F)O[C@H]2CCO)cc1
• InChI: InChI=1S/C25H41F3O6Si/c1-24(2,3)35(6,7)34-21(25(26,27)28)13-12-19-22(31-5)23(20(33-19)14-15-29)32-16-17-8-10-18(30-4)11-9-17/h8-11,19-23,29H,12-16H2,1-7H3/t19-,20+,21?,22+,23+/m1/s1
• InChIKey: QEXZAGHIIGAPRR-JURYYYOISA-N
• XLogP: 5.48
• TPSA: 66.38 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 12
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	522.68
LogP ≤ 5	5.48
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,3S,4S,5R)-5-[3-[tert-butyl(dimethyl)silyl]oxy-4,4,4-trifluorobutyl]-4-methoxy-3-[(4-methoxyphenyl)methoxy]oxolan-2-yl]ethanol?

The IUPAC name of 2-[(2S,3S,4S,5R)-5-[3-[tert-butyl(dimethyl)silyl]oxy-4,4,4-trifluorobutyl]-4-methoxy-3-[(4-methoxyphenyl)methoxy]oxolan-2-yl]ethanol (CID 59916244) is 2-[(2S,3S,4S,5R)-5-[3-[tert-butyl(dimethyl)silyl]oxy-4,4,4-trifluorobutyl]-4-methoxy-3-[(4-methoxyphenyl)methoxy]oxolan-2-yl]ethanol.

What is the SMILES notation for 2-[(2S,3S,4S,5R)-5-[3-[tert-butyl(dimethyl)silyl]oxy-4,4,4-trifluorobutyl]-4-methoxy-3-[(4-methoxyphenyl)methoxy]oxolan-2-yl]ethanol?

The canonical SMILES for 2-[(2S,3S,4S,5R)-5-[3-[tert-butyl(dimethyl)silyl]oxy-4,4,4-trifluorobutyl]-4-methoxy-3-[(4-methoxyphenyl)methoxy]oxolan-2-yl]ethanol is COc1ccc(CO[C@@H]2[C@@H](OC)[C@@H](CCC(O[Si](C)(C)C(C)(C)C)C(F)(F)F)O[C@H]2CCO)cc1.

What is the InChIKey of 2-[(2S,3S,4S,5R)-5-[3-[tert-butyl(dimethyl)silyl]oxy-4,4,4-trifluorobutyl]-4-methoxy-3-[(4-methoxyphenyl)methoxy]oxolan-2-yl]ethanol?

The InChIKey is QEXZAGHIIGAPRR-JURYYYOISA-N. The full InChI is InChI=1S/C25H41F3O6Si/c1-24(2,3)35(6,7)34-21(25(26,27)28)13-12-19-22(31-5)23(20(33-19)14-15-29)32-16-17-8-10-18(30-4)11-9-17/h8-11,19-23,29H,12-16H2,1-7H3/t19-,20+,21?,22+,23+/m1/s1.

What are the key properties of 2-[(2S,3S,4S,5R)-5-[3-[tert-butyl(dimethyl)silyl]oxy-4,4,4-trifluorobutyl]-4-methoxy-3-[(4-methoxyphenyl)methoxy]oxolan-2-yl]ethanol?

2-[(2S,3S,4S,5R)-5-[3-[tert-butyl(dimethyl)silyl]oxy-4,4,4-trifluorobutyl]-4-methoxy-3-[(4-methoxyphenyl)methoxy]oxolan-2-yl]ethanol has a molecular weight of 522.68 g/mol, XLogP of 5.48, 12 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(2S,3S,4S,5R)-5-[3-[tert-butyl(dimethyl)silyl]oxy-4,4,4-trifluorobutyl]-4-methoxy-3-[(4-methoxyphenyl)methoxy]oxolan-2-yl]ethanol is sourced from PubChem (CID 59916244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).