ethyl (3R)-5-[tert-butyl(dimethyl)silyl]oxy-2,2-difluoro-3-hydroxypentanoate

C13H26F2O4Si — CID 90176307

IUPACethyl (3R)-5-[tert-butyl(dimethyl)silyl]oxy-2,2-difluoro-3-hydroxypentanoate
SMILESCCOC(=O)C(F)(F)[C@H](O)CCO[Si](C)(C)C(C)(C)C
InChIInChI=1S/C13H26F2O4Si/c1-7-18-11(17)13(14,15)10(16)8-9-19-20(5,6)12(2,3)4/h10,16H,7-9H2,1-6H3/t10-/m1/s1
InChIKeyQVBKLRIRLTWYDX-SNVBAGLBSA-N
MW312.43 g/mol
LogP2.96
Rot. Bonds7

About ethyl (3R)-5-[tert-butyl(dimethyl)silyl]oxy-2,2-difluoro-3-hydroxypentanoate

ethyl (3R)-5-[tert-butyl(dimethyl)silyl]oxy-2,2-difluoro-3-hydroxypentanoate (PubChem CID 90176307) has the molecular formula C13H26F2O4Si and a molecular weight of 312.43 g/mol. Its IUPAC name is ethyl (3R)-5-[tert-butyl(dimethyl)silyl]oxy-2,2-difluoro-3-hydroxypentanoate.

Molecular Properties

Compound Nameethyl (3R)-5-[tert-butyl(dimethyl)silyl]oxy-2,2-difluoro-3-hydroxypentanoate
PubChem CID90176307
Molecular FormulaC13H26F2O4Si
Molecular Weight312.43 g/mol
Exact Mass312.16
IUPAC Nameethyl (3R)-5-[tert-butyl(dimethyl)silyl]oxy-2,2-difluoro-3-hydroxypentanoate
SMILESCCOC(=O)C(F)(F)[C@H](O)CCO[Si](C)(C)C(C)(C)C
InChIInChI=1S/C13H26F2O4Si/c1-7-18-11(17)13(14,15)10(16)8-9-19-20(5,6)12(2,3)4/h10,16H,7-9H2,1-6H3/t10-/m1/s1
InChIKeyQVBKLRIRLTWYDX-SNVBAGLBSA-N
XLogP2.96
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.43
LogP ≤ 52.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl (3R)-5-[tert-butyl(dimethyl)silyl]oxy-2,2-difluoro-3-hydroxypentanoate?
The IUPAC name of ethyl (3R)-5-[tert-butyl(dimethyl)silyl]oxy-2,2-difluoro-3-hydroxypentanoate (CID 90176307) is ethyl (3R)-5-[tert-butyl(dimethyl)silyl]oxy-2,2-difluoro-3-hydroxypentanoate.
What is the SMILES notation for ethyl (3R)-5-[tert-butyl(dimethyl)silyl]oxy-2,2-difluoro-3-hydroxypentanoate?
The canonical SMILES for ethyl (3R)-5-[tert-butyl(dimethyl)silyl]oxy-2,2-difluoro-3-hydroxypentanoate is CCOC(=O)C(F)(F)[C@H](O)CCO[Si](C)(C)C(C)(C)C.
What is the InChIKey of ethyl (3R)-5-[tert-butyl(dimethyl)silyl]oxy-2,2-difluoro-3-hydroxypentanoate?
The InChIKey is QVBKLRIRLTWYDX-SNVBAGLBSA-N. The full InChI is InChI=1S/C13H26F2O4Si/c1-7-18-11(17)13(14,15)10(16)8-9-19-20(5,6)12(2,3)4/h10,16H,7-9H2,1-6H3/t10-/m1/s1.
What are the key properties of ethyl (3R)-5-[tert-butyl(dimethyl)silyl]oxy-2,2-difluoro-3-hydroxypentanoate?
ethyl (3R)-5-[tert-butyl(dimethyl)silyl]oxy-2,2-difluoro-3-hydroxypentanoate has a molecular weight of 312.43 g/mol, XLogP of 2.96, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3R)-5-[tert-butyl(dimethyl)silyl]oxy-2,2-difluoro-3-hydroxypentanoate is sourced from PubChem (CID 90176307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).