[(2R,3S,4R,5E)-5-[tert-butyl(diphenyl)silyl]oxyimino-2,3,4,6-tetrakis(phenylmethoxy)hexyl] methanesulfonate

C51H57NO8SSi — CID 25229416

IUPAC[(2R,3S,4R,5E)-5-[tert-butyl(diphenyl)silyl]oxyimino-2,3,4,6-tetrakis(phenylmethoxy)hexyl] methanesulfonate
SMILESCC(C)(C)[Si](O/N=C(\COCc1ccccc1)[C@@H](OCc1ccccc1)[C@H](OCc1ccccc1)[C@@H](COS(C)(=O)=O)OCc1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C51H57NO8SSi/c1-51(2,3)62(45-31-19-9-20-32-45,46-33-21-10-22-34-46)60-52-47(39-55-35-41-23-11-5-12-24-41)49(57-37-43-27-15-7-16-28-43)50(58-38-44-29-17-8-18-30-44)48(40-59-61(4,53)54)56-36-42-25-13-6-14-26-42/h5-34,48-50H,35-40H2,1-4H3/b52-47+/t48-,49-,50-/m1/s1
InChIKeyKOGACDLKWUXFQA-GAJBAZPXSA-N
MW872.17 g/mol
LogP8.87
Rot. Bonds23

About [(2R,3S,4R,5E)-5-[tert-butyl(diphenyl)silyl]oxyimino-2,3,4,6-tetrakis(phenylmethoxy)hexyl] methanesulfonate

[(2R,3S,4R,5E)-5-[tert-butyl(diphenyl)silyl]oxyimino-2,3,4,6-tetrakis(phenylmethoxy)hexyl] methanesulfonate (PubChem CID 25229416) has the molecular formula C51H57NO8SSi and a molecular weight of 872.17 g/mol. Its IUPAC name is [(2R,3S,4R,5E)-5-[tert-butyl(diphenyl)silyl]oxyimino-2,3,4,6-tetrakis(phenylmethoxy)hexyl] methanesulfonate.

Molecular Properties

Compound Name[(2R,3S,4R,5E)-5-[tert-butyl(diphenyl)silyl]oxyimino-2,3,4,6-tetrakis(phenylmethoxy)hexyl] methanesulfonate
PubChem CID25229416
Molecular FormulaC51H57NO8SSi
Molecular Weight872.17 g/mol
Exact Mass871.36
IUPAC Name[(2R,3S,4R,5E)-5-[tert-butyl(diphenyl)silyl]oxyimino-2,3,4,6-tetrakis(phenylmethoxy)hexyl] methanesulfonate
SMILESCC(C)(C)[Si](O/N=C(\COCc1ccccc1)[C@@H](OCc1ccccc1)[C@H](OCc1ccccc1)[C@@H](COS(C)(=O)=O)OCc1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C51H57NO8SSi/c1-51(2,3)62(45-31-19-9-20-32-45,46-33-21-10-22-34-46)60-52-47(39-55-35-41-23-11-5-12-24-41)49(57-37-43-27-15-7-16-28-43)50(58-38-44-29-17-8-18-30-44)48(40-59-61(4,53)54)56-36-42-25-13-6-14-26-42/h5-34,48-50H,35-40H2,1-4H3/b52-47+/t48-,49-,50-/m1/s1
InChIKeyKOGACDLKWUXFQA-GAJBAZPXSA-N
XLogP8.87
TPSA101.88 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds23
Heavy Atoms62
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500872.17
LogP ≤ 58.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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,3S,4R,5E)-5-[tert-butyl(diphenyl)silyl]oxyimino-2,3,4,6-tetrakis(phenylmethoxy)hexyl] methanesulfonate?
The IUPAC name of [(2R,3S,4R,5E)-5-[tert-butyl(diphenyl)silyl]oxyimino-2,3,4,6-tetrakis(phenylmethoxy)hexyl] methanesulfonate (CID 25229416) is [(2R,3S,4R,5E)-5-[tert-butyl(diphenyl)silyl]oxyimino-2,3,4,6-tetrakis(phenylmethoxy)hexyl] methanesulfonate.
What is the SMILES notation for [(2R,3S,4R,5E)-5-[tert-butyl(diphenyl)silyl]oxyimino-2,3,4,6-tetrakis(phenylmethoxy)hexyl] methanesulfonate?
The canonical SMILES for [(2R,3S,4R,5E)-5-[tert-butyl(diphenyl)silyl]oxyimino-2,3,4,6-tetrakis(phenylmethoxy)hexyl] methanesulfonate is CC(C)(C)[Si](O/N=C(\COCc1ccccc1)[C@@H](OCc1ccccc1)[C@H](OCc1ccccc1)[C@@H](COS(C)(=O)=O)OCc1ccccc1)(c1ccccc1)c1ccccc1.
What is the InChIKey of [(2R,3S,4R,5E)-5-[tert-butyl(diphenyl)silyl]oxyimino-2,3,4,6-tetrakis(phenylmethoxy)hexyl] methanesulfonate?
The InChIKey is KOGACDLKWUXFQA-GAJBAZPXSA-N. The full InChI is InChI=1S/C51H57NO8SSi/c1-51(2,3)62(45-31-19-9-20-32-45,46-33-21-10-22-34-46)60-52-47(39-55-35-41-23-11-5-12-24-41)49(57-37-43-27-15-7-16-28-43)50(58-38-44-29-17-8-18-30-44)48(40-59-61(4,53)54)56-36-42-25-13-6-14-26-42/h5-34,48-50H,35-40H2,1-4H3/b52-47+/t48-,49-,50-/m1/s1.
What are the key properties of [(2R,3S,4R,5E)-5-[tert-butyl(diphenyl)silyl]oxyimino-2,3,4,6-tetrakis(phenylmethoxy)hexyl] methanesulfonate?
[(2R,3S,4R,5E)-5-[tert-butyl(diphenyl)silyl]oxyimino-2,3,4,6-tetrakis(phenylmethoxy)hexyl] methanesulfonate has a molecular weight of 872.17 g/mol, XLogP of 8.87, 23 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S,4R,5E)-5-[tert-butyl(diphenyl)silyl]oxyimino-2,3,4,6-tetrakis(phenylmethoxy)hexyl] methanesulfonate is sourced from PubChem (CID 25229416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).