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

C43H49NO7SSi — CID 134877469

IUPAC[(2S,3S,4R,5E)-5-[tert-butyl(diphenyl)silyl]oxyimino-2,3,4-tris(phenylmethoxy)pentyl] methanesulfonate
SMILESCC(C)(C)[Si](O/N=C/[C@@H](OCc1ccccc1)[C@H](OCc1ccccc1)[C@H](COS(C)(=O)=O)OCc1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C43H49NO7SSi/c1-43(2,3)53(38-26-16-8-17-27-38,39-28-18-9-19-29-39)51-44-30-40(47-31-35-20-10-5-11-21-35)42(49-33-37-24-14-7-15-25-37)41(34-50-52(4,45)46)48-32-36-22-12-6-13-23-36/h5-30,40-42H,31-34H2,1-4H3/b44-30+/t40-,41+,42+/m1/s1
InChIKeyGXAHKSPLGAMHFP-IDFPXRRMSA-N
MW752.02 g/mol
LogP7.28
Rot. Bonds19

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

[(2S,3S,4R,5E)-5-[tert-butyl(diphenyl)silyl]oxyimino-2,3,4-tris(phenylmethoxy)pentyl] methanesulfonate (PubChem CID 134877469) has the molecular formula C43H49NO7SSi and a molecular weight of 752.02 g/mol. Its IUPAC name is [(2S,3S,4R,5E)-5-[tert-butyl(diphenyl)silyl]oxyimino-2,3,4-tris(phenylmethoxy)pentyl] methanesulfonate.

Molecular Properties

Compound Name[(2S,3S,4R,5E)-5-[tert-butyl(diphenyl)silyl]oxyimino-2,3,4-tris(phenylmethoxy)pentyl] methanesulfonate
PubChem CID134877469
Molecular FormulaC43H49NO7SSi
Molecular Weight752.02 g/mol
Exact Mass751.30
IUPAC Name[(2S,3S,4R,5E)-5-[tert-butyl(diphenyl)silyl]oxyimino-2,3,4-tris(phenylmethoxy)pentyl] methanesulfonate
SMILESCC(C)(C)[Si](O/N=C/[C@@H](OCc1ccccc1)[C@H](OCc1ccccc1)[C@H](COS(C)(=O)=O)OCc1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C43H49NO7SSi/c1-43(2,3)53(38-26-16-8-17-27-38,39-28-18-9-19-29-39)51-44-30-40(47-31-35-20-10-5-11-21-35)42(49-33-37-24-14-7-15-25-37)41(34-50-52(4,45)46)48-32-36-22-12-6-13-23-36/h5-30,40-42H,31-34H2,1-4H3/b44-30+/t40-,41+,42+/m1/s1
InChIKeyGXAHKSPLGAMHFP-IDFPXRRMSA-N
XLogP7.28
TPSA92.65 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds19
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500752.02
LogP ≤ 57.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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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Related Compounds

[(2S,3R,4S)-5-methylsulfonyloxy-2,3,4,6-tetrakis(phenylmethoxy)hexyl] methanesulfonate
CID 134830745
(2R,3S,4S,5R)-2-[tert-butyl(diphenyl)silyl]oxy-3,4,5-tris(phenylmethoxy)hexanedial
CID 102478524
(2S,3R,4S)-5-[tert-butyl(diphenyl)silyl]oxy-2,4-dimethyl-3-phenylmethoxypentanal
CID 14394625
[(2S,3S,4R,5E)-5-(oxan-2-yloxyimino)-1,3,4-tris(phenylmethoxy)pentan-2-yl] methanesulfonate
CID 177465861
(2S)-3-[tert-butyl(diphenyl)silyl]oxy-2-phenylmethoxypropanal
CID 101456152
[(2R,3R)-3-[[tert-butyl(diphenyl)silyl]oxymethyl]-2-methylpent-4-enyl] methanesulfonate
CID 145359387
[(2R,3R,4S)-1,3,4-tris(phenylmethoxy)hex-5-en-2-yl] methanesulfonate
CID 102509147
(2S)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-phenylmethoxypropanal
CID 11201317
[(2R,3R)-4-(methylsulfonyloxymethyl)-2,3-bis(phenylmethoxy)pent-4-enyl] methanesulfonate
CID 134840013
[(3S)-4-[tert-butyl(diphenyl)silyl]oxy-3-(2-methylsulfonyloxyethoxy)butyl] methanesulfonate
CID 10506738
(2S)-4-[tert-butyl(diphenyl)silyl]oxy-2-phenylmethoxybutanal
CID 11983684
[(3S,4R)-5-[tert-butyl(diphenyl)silyl]oxy-4-methylpent-1-en-3-yl] (3R,4S)-4-methyl-3-phenylmethoxyhex-5-enoate
CID 24905945

Frequently Asked Questions

What is the IUPAC name of [(2S,3S,4R,5E)-5-[tert-butyl(diphenyl)silyl]oxyimino-2,3,4-tris(phenylmethoxy)pentyl] methanesulfonate?
The IUPAC name of [(2S,3S,4R,5E)-5-[tert-butyl(diphenyl)silyl]oxyimino-2,3,4-tris(phenylmethoxy)pentyl] methanesulfonate (CID 134877469) is [(2S,3S,4R,5E)-5-[tert-butyl(diphenyl)silyl]oxyimino-2,3,4-tris(phenylmethoxy)pentyl] methanesulfonate.
What is the SMILES notation for [(2S,3S,4R,5E)-5-[tert-butyl(diphenyl)silyl]oxyimino-2,3,4-tris(phenylmethoxy)pentyl] methanesulfonate?
The canonical SMILES for [(2S,3S,4R,5E)-5-[tert-butyl(diphenyl)silyl]oxyimino-2,3,4-tris(phenylmethoxy)pentyl] methanesulfonate is CC(C)(C)[Si](O/N=C/[C@@H](OCc1ccccc1)[C@H](OCc1ccccc1)[C@H](COS(C)(=O)=O)OCc1ccccc1)(c1ccccc1)c1ccccc1.
What is the InChIKey of [(2S,3S,4R,5E)-5-[tert-butyl(diphenyl)silyl]oxyimino-2,3,4-tris(phenylmethoxy)pentyl] methanesulfonate?
The InChIKey is GXAHKSPLGAMHFP-IDFPXRRMSA-N. The full InChI is InChI=1S/C43H49NO7SSi/c1-43(2,3)53(38-26-16-8-17-27-38,39-28-18-9-19-29-39)51-44-30-40(47-31-35-20-10-5-11-21-35)42(49-33-37-24-14-7-15-25-37)41(34-50-52(4,45)46)48-32-36-22-12-6-13-23-36/h5-30,40-42H,31-34H2,1-4H3/b44-30+/t40-,41+,42+/m1/s1.
What are the key properties of [(2S,3S,4R,5E)-5-[tert-butyl(diphenyl)silyl]oxyimino-2,3,4-tris(phenylmethoxy)pentyl] methanesulfonate?
[(2S,3S,4R,5E)-5-[tert-butyl(diphenyl)silyl]oxyimino-2,3,4-tris(phenylmethoxy)pentyl] methanesulfonate has a molecular weight of 752.02 g/mol, XLogP of 7.28, 19 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3S,4R,5E)-5-[tert-butyl(diphenyl)silyl]oxyimino-2,3,4-tris(phenylmethoxy)pentyl] methanesulfonate is sourced from PubChem (CID 134877469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).