[(2R,3R,4S,5E)-5-[tert-butyl(dimethyl)silyl]oxyimino-3-fluoro-1,4-bis(phenylmethoxy)pentan-2-yl] methanesulfonate

C26H38FNO6SSi — CID 53382139

IUPAC[(2R,3R,4S,5E)-5-[tert-butyl(dimethyl)silyl]oxyimino-3-fluoro-1,4-bis(phenylmethoxy)pentan-2-yl] methanesulfonate
SMILESCC(C)(C)[Si](C)(C)O/N=C/[C@H](OCc1ccccc1)[C@@H](F)[C@@H](COCc1ccccc1)OS(C)(=O)=O
InChIInChI=1S/C26H38FNO6SSi/c1-26(2,3)36(5,6)34-28-17-23(32-19-22-15-11-8-12-16-22)25(27)24(33-35(4,29)30)20-31-18-21-13-9-7-10-14-21/h7-17,23-25H,18-20H2,1-6H3/b28-17+/t23-,24+,25+/m0/s1
InChIKeyUMFDCGOEIOMNTR-JZAVWUQASA-N
MW539.74 g/mol
LogP5.48
Rot. Bonds14

About [(2R,3R,4S,5E)-5-[tert-butyl(dimethyl)silyl]oxyimino-3-fluoro-1,4-bis(phenylmethoxy)pentan-2-yl] methanesulfonate

[(2R,3R,4S,5E)-5-[tert-butyl(dimethyl)silyl]oxyimino-3-fluoro-1,4-bis(phenylmethoxy)pentan-2-yl] methanesulfonate (PubChem CID 53382139) has the molecular formula C26H38FNO6SSi and a molecular weight of 539.74 g/mol. Its IUPAC name is [(2R,3R,4S,5E)-5-[tert-butyl(dimethyl)silyl]oxyimino-3-fluoro-1,4-bis(phenylmethoxy)pentan-2-yl] methanesulfonate.

Molecular Properties

Compound Name[(2R,3R,4S,5E)-5-[tert-butyl(dimethyl)silyl]oxyimino-3-fluoro-1,4-bis(phenylmethoxy)pentan-2-yl] methanesulfonate
PubChem CID53382139
Molecular FormulaC26H38FNO6SSi
Molecular Weight539.74 g/mol
Exact Mass539.22
IUPAC Name[(2R,3R,4S,5E)-5-[tert-butyl(dimethyl)silyl]oxyimino-3-fluoro-1,4-bis(phenylmethoxy)pentan-2-yl] methanesulfonate
SMILESCC(C)(C)[Si](C)(C)O/N=C/[C@H](OCc1ccccc1)[C@@H](F)[C@@H](COCc1ccccc1)OS(C)(=O)=O
InChIInChI=1S/C26H38FNO6SSi/c1-26(2,3)36(5,6)34-28-17-23(32-19-22-15-11-8-12-16-22)25(27)24(33-35(4,29)30)20-31-18-21-13-9-7-10-14-21/h7-17,23-25H,18-20H2,1-6H3/b28-17+/t23-,24+,25+/m0/s1
InChIKeyUMFDCGOEIOMNTR-JZAVWUQASA-N
XLogP5.48
TPSA83.42 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds14
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500539.74
LogP ≤ 55.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4S,5E)-5-[tert-butyl(dimethyl)silyl]oxyimino-3-fluoro-1,4-bis(phenylmethoxy)pentan-2-yl] methanesulfonate?
The IUPAC name of [(2R,3R,4S,5E)-5-[tert-butyl(dimethyl)silyl]oxyimino-3-fluoro-1,4-bis(phenylmethoxy)pentan-2-yl] methanesulfonate (CID 53382139) is [(2R,3R,4S,5E)-5-[tert-butyl(dimethyl)silyl]oxyimino-3-fluoro-1,4-bis(phenylmethoxy)pentan-2-yl] methanesulfonate.
What is the SMILES notation for [(2R,3R,4S,5E)-5-[tert-butyl(dimethyl)silyl]oxyimino-3-fluoro-1,4-bis(phenylmethoxy)pentan-2-yl] methanesulfonate?
The canonical SMILES for [(2R,3R,4S,5E)-5-[tert-butyl(dimethyl)silyl]oxyimino-3-fluoro-1,4-bis(phenylmethoxy)pentan-2-yl] methanesulfonate is CC(C)(C)[Si](C)(C)O/N=C/[C@H](OCc1ccccc1)[C@@H](F)[C@@H](COCc1ccccc1)OS(C)(=O)=O.
What is the InChIKey of [(2R,3R,4S,5E)-5-[tert-butyl(dimethyl)silyl]oxyimino-3-fluoro-1,4-bis(phenylmethoxy)pentan-2-yl] methanesulfonate?
The InChIKey is UMFDCGOEIOMNTR-JZAVWUQASA-N. The full InChI is InChI=1S/C26H38FNO6SSi/c1-26(2,3)36(5,6)34-28-17-23(32-19-22-15-11-8-12-16-22)25(27)24(33-35(4,29)30)20-31-18-21-13-9-7-10-14-21/h7-17,23-25H,18-20H2,1-6H3/b28-17+/t23-,24+,25+/m0/s1.
What are the key properties of [(2R,3R,4S,5E)-5-[tert-butyl(dimethyl)silyl]oxyimino-3-fluoro-1,4-bis(phenylmethoxy)pentan-2-yl] methanesulfonate?
[(2R,3R,4S,5E)-5-[tert-butyl(dimethyl)silyl]oxyimino-3-fluoro-1,4-bis(phenylmethoxy)pentan-2-yl] methanesulfonate has a molecular weight of 539.74 g/mol, XLogP of 5.48, 14 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R,4S,5E)-5-[tert-butyl(dimethyl)silyl]oxyimino-3-fluoro-1,4-bis(phenylmethoxy)pentan-2-yl] methanesulfonate is sourced from PubChem (CID 53382139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).