[(2R,3R)-3-benzoyloxy-5-[tert-butyl(dimethyl)silyl]oxy-4,4-difluoro-2-hydroxy-5-oxopentyl] benzoate

C25H30F2O7Si — CID 67727193

IUPAC[(2R,3R)-3-benzoyloxy-5-[tert-butyl(dimethyl)silyl]oxy-4,4-difluoro-2-hydroxy-5-oxopentyl] benzoate
SMILESCC(C)(C)[Si](C)(C)OC(=O)C(F)(F)[C@H](OC(=O)c1ccccc1)[C@H](O)COC(=O)c1ccccc1
InChIInChI=1S/C25H30F2O7Si/c1-24(2,3)35(4,5)34-23(31)25(26,27)20(33-22(30)18-14-10-7-11-15-18)19(28)16-32-21(29)17-12-8-6-9-13-17/h6-15,19-20,28H,16H2,1-5H3/t19-,20-/m1/s1
InChIKeyJJFJJGYKKSTKLE-WOJBJXKFSA-N
MW508.59 g/mol
LogP4.61
Rot. Bonds9

About [(2R,3R)-3-benzoyloxy-5-[tert-butyl(dimethyl)silyl]oxy-4,4-difluoro-2-hydroxy-5-oxopentyl] benzoate

[(2R,3R)-3-benzoyloxy-5-[tert-butyl(dimethyl)silyl]oxy-4,4-difluoro-2-hydroxy-5-oxopentyl] benzoate (PubChem CID 67727193) has the molecular formula C25H30F2O7Si and a molecular weight of 508.59 g/mol. Its IUPAC name is [(2R,3R)-3-benzoyloxy-5-[tert-butyl(dimethyl)silyl]oxy-4,4-difluoro-2-hydroxy-5-oxopentyl] benzoate.

Molecular Properties

Compound Name[(2R,3R)-3-benzoyloxy-5-[tert-butyl(dimethyl)silyl]oxy-4,4-difluoro-2-hydroxy-5-oxopentyl] benzoate
PubChem CID67727193
Molecular FormulaC25H30F2O7Si
Molecular Weight508.59 g/mol
Exact Mass508.17
IUPAC Name[(2R,3R)-3-benzoyloxy-5-[tert-butyl(dimethyl)silyl]oxy-4,4-difluoro-2-hydroxy-5-oxopentyl] benzoate
SMILESCC(C)(C)[Si](C)(C)OC(=O)C(F)(F)[C@H](OC(=O)c1ccccc1)[C@H](O)COC(=O)c1ccccc1
InChIInChI=1S/C25H30F2O7Si/c1-24(2,3)35(4,5)34-23(31)25(26,27)20(33-22(30)18-14-10-7-11-15-18)19(28)16-32-21(29)17-12-8-6-9-13-17/h6-15,19-20,28H,16H2,1-5H3/t19-,20-/m1/s1
InChIKeyJJFJJGYKKSTKLE-WOJBJXKFSA-N
XLogP4.61
TPSA99.13 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500508.59
LogP ≤ 54.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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 [(2R,3R)-3-benzoyloxy-5-[tert-butyl(dimethyl)silyl]oxy-4,4-difluoro-2-hydroxy-5-oxopentyl] benzoate?
The IUPAC name of [(2R,3R)-3-benzoyloxy-5-[tert-butyl(dimethyl)silyl]oxy-4,4-difluoro-2-hydroxy-5-oxopentyl] benzoate (CID 67727193) is [(2R,3R)-3-benzoyloxy-5-[tert-butyl(dimethyl)silyl]oxy-4,4-difluoro-2-hydroxy-5-oxopentyl] benzoate.
What is the SMILES notation for [(2R,3R)-3-benzoyloxy-5-[tert-butyl(dimethyl)silyl]oxy-4,4-difluoro-2-hydroxy-5-oxopentyl] benzoate?
The canonical SMILES for [(2R,3R)-3-benzoyloxy-5-[tert-butyl(dimethyl)silyl]oxy-4,4-difluoro-2-hydroxy-5-oxopentyl] benzoate is CC(C)(C)[Si](C)(C)OC(=O)C(F)(F)[C@H](OC(=O)c1ccccc1)[C@H](O)COC(=O)c1ccccc1.
What is the InChIKey of [(2R,3R)-3-benzoyloxy-5-[tert-butyl(dimethyl)silyl]oxy-4,4-difluoro-2-hydroxy-5-oxopentyl] benzoate?
The InChIKey is JJFJJGYKKSTKLE-WOJBJXKFSA-N. The full InChI is InChI=1S/C25H30F2O7Si/c1-24(2,3)35(4,5)34-23(31)25(26,27)20(33-22(30)18-14-10-7-11-15-18)19(28)16-32-21(29)17-12-8-6-9-13-17/h6-15,19-20,28H,16H2,1-5H3/t19-,20-/m1/s1.
What are the key properties of [(2R,3R)-3-benzoyloxy-5-[tert-butyl(dimethyl)silyl]oxy-4,4-difluoro-2-hydroxy-5-oxopentyl] benzoate?
[(2R,3R)-3-benzoyloxy-5-[tert-butyl(dimethyl)silyl]oxy-4,4-difluoro-2-hydroxy-5-oxopentyl] benzoate has a molecular weight of 508.59 g/mol, XLogP of 4.61, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R)-3-benzoyloxy-5-[tert-butyl(dimethyl)silyl]oxy-4,4-difluoro-2-hydroxy-5-oxopentyl] benzoate is sourced from PubChem (CID 67727193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).