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

C38H47NO8SSi — CID 134972492

IUPAC[(2S,3S,4R)-5-[tert-butyl(diphenyl)silyl]oxyimino-4-(methoxymethoxy)-1,3-bis(phenylmethoxy)pentan-2-yl] methanesulfonate
SMILESCOCO[C@H](C=NO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C)[C@H](OCc1ccccc1)[C@H](COCc1ccccc1)OS(C)(=O)=O
InChIInChI=1S/C38H47NO8SSi/c1-38(2,3)49(33-22-14-8-15-23-33,34-24-16-9-17-25-34)47-39-26-35(45-30-42-4)37(44-28-32-20-12-7-13-21-32)36(46-48(5,40)41)29-43-27-31-18-10-6-11-19-31/h6-26,35-37H,27-30H2,1-5H3/t35-,36+,37+/m1/s1
InChIKeyHVLLUZIMLOTONH-BOALQFNTSA-N
MW705.95 g/mol
LogP5.68
Rot. Bonds19

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

[(2S,3S,4R)-5-[tert-butyl(diphenyl)silyl]oxyimino-4-(methoxymethoxy)-1,3-bis(phenylmethoxy)pentan-2-yl] methanesulfonate (PubChem CID 134972492) has the molecular formula C38H47NO8SSi and a molecular weight of 705.95 g/mol. Its IUPAC name is [(2S,3S,4R)-5-[tert-butyl(diphenyl)silyl]oxyimino-4-(methoxymethoxy)-1,3-bis(phenylmethoxy)pentan-2-yl] methanesulfonate.

Molecular Properties

Compound Name[(2S,3S,4R)-5-[tert-butyl(diphenyl)silyl]oxyimino-4-(methoxymethoxy)-1,3-bis(phenylmethoxy)pentan-2-yl] methanesulfonate
PubChem CID134972492
Molecular FormulaC38H47NO8SSi
Molecular Weight705.95 g/mol
Exact Mass705.28
IUPAC Name[(2S,3S,4R)-5-[tert-butyl(diphenyl)silyl]oxyimino-4-(methoxymethoxy)-1,3-bis(phenylmethoxy)pentan-2-yl] methanesulfonate
SMILESCOCO[C@H](C=NO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C)[C@H](OCc1ccccc1)[C@H](COCc1ccccc1)OS(C)(=O)=O
InChIInChI=1S/C38H47NO8SSi/c1-38(2,3)49(33-22-14-8-15-23-33,34-24-16-9-17-25-34)47-39-26-35(45-30-42-4)37(44-28-32-20-12-7-13-21-32)36(46-48(5,40)41)29-43-27-31-18-10-6-11-19-31/h6-26,35-37H,27-30H2,1-5H3/t35-,36+,37+/m1/s1
InChIKeyHVLLUZIMLOTONH-BOALQFNTSA-N
XLogP5.68
TPSA101.88 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds19
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500705.95
LogP ≤ 55.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', '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 [(2S,3S,4R)-5-[tert-butyl(diphenyl)silyl]oxyimino-4-(methoxymethoxy)-1,3-bis(phenylmethoxy)pentan-2-yl] methanesulfonate?
The IUPAC name of [(2S,3S,4R)-5-[tert-butyl(diphenyl)silyl]oxyimino-4-(methoxymethoxy)-1,3-bis(phenylmethoxy)pentan-2-yl] methanesulfonate (CID 134972492) is [(2S,3S,4R)-5-[tert-butyl(diphenyl)silyl]oxyimino-4-(methoxymethoxy)-1,3-bis(phenylmethoxy)pentan-2-yl] methanesulfonate.
What is the SMILES notation for [(2S,3S,4R)-5-[tert-butyl(diphenyl)silyl]oxyimino-4-(methoxymethoxy)-1,3-bis(phenylmethoxy)pentan-2-yl] methanesulfonate?
The canonical SMILES for [(2S,3S,4R)-5-[tert-butyl(diphenyl)silyl]oxyimino-4-(methoxymethoxy)-1,3-bis(phenylmethoxy)pentan-2-yl] methanesulfonate is COCO[C@H](C=NO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C)[C@H](OCc1ccccc1)[C@H](COCc1ccccc1)OS(C)(=O)=O.
What is the InChIKey of [(2S,3S,4R)-5-[tert-butyl(diphenyl)silyl]oxyimino-4-(methoxymethoxy)-1,3-bis(phenylmethoxy)pentan-2-yl] methanesulfonate?
The InChIKey is HVLLUZIMLOTONH-BOALQFNTSA-N. The full InChI is InChI=1S/C38H47NO8SSi/c1-38(2,3)49(33-22-14-8-15-23-33,34-24-16-9-17-25-34)47-39-26-35(45-30-42-4)37(44-28-32-20-12-7-13-21-32)36(46-48(5,40)41)29-43-27-31-18-10-6-11-19-31/h6-26,35-37H,27-30H2,1-5H3/t35-,36+,37+/m1/s1.
What are the key properties of [(2S,3S,4R)-5-[tert-butyl(diphenyl)silyl]oxyimino-4-(methoxymethoxy)-1,3-bis(phenylmethoxy)pentan-2-yl] methanesulfonate?
[(2S,3S,4R)-5-[tert-butyl(diphenyl)silyl]oxyimino-4-(methoxymethoxy)-1,3-bis(phenylmethoxy)pentan-2-yl] methanesulfonate has a molecular weight of 705.95 g/mol, XLogP of 5.68, 19 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3S,4R)-5-[tert-butyl(diphenyl)silyl]oxyimino-4-(methoxymethoxy)-1,3-bis(phenylmethoxy)pentan-2-yl] methanesulfonate is sourced from PubChem (CID 134972492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).