tert-butyl-[[(2S,3R)-2-methyl-3-(4-methylphenyl)sulfonyl-3-[[(2R,4S,6R)-4-phenylmethoxy-6-(3-phenylmethoxypropyl)-3-triethylsilyloxyoxan-2-yl]methyl]oxiran-2-yl]methoxy]-diphenylsilane

C56H74O8SSi2 — CID 135074145

IUPACtert-butyl-[[(2S,3R)-2-methyl-3-(4-methylphenyl)sulfonyl-3-[[(2R,4S,6R)-4-phenylmethoxy-6-(3-phenylmethoxypropyl)-3-triethylsilyloxyoxan-2-yl]methyl]oxiran-2-yl]methoxy]-diphenylsilane
SMILESCC[Si](CC)(CC)OC1[C@@H](OCc2ccccc2)C[C@@H](CCCOCc2ccccc2)O[C@@H]1C[C@]1(S(=O)(=O)c2ccc(C)cc2)O[C@@]1(C)CO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C
InChIInChI=1S/C56H74O8SSi2/c1-9-66(10-2,11-3)63-53-51(60-42-46-27-18-13-19-28-46)39-47(29-24-38-59-41-45-25-16-12-17-26-45)62-52(53)40-56(65(57,58)48-36-34-44(4)35-37-48)55(8,64-56)43-61-67(54(5,6)7,49-30-20-14-21-31-49)50-32-22-15-23-33-50/h12-23,25-28,30-37,47,51-53H,9-11,24,29,38-43H2,1-8H3/t47-,51+,52-,53?,55+,56-/m1/s1
InChIKeyXNRBWHXPKOAVIJ-VVMOUXCBSA-N
MW963.44 g/mol
LogP11.35
Rot. Bonds23

About tert-butyl-[[(2S,3R)-2-methyl-3-(4-methylphenyl)sulfonyl-3-[[(2R,4S,6R)-4-phenylmethoxy-6-(3-phenylmethoxypropyl)-3-triethylsilyloxyoxan-2-yl]methyl]oxiran-2-yl]methoxy]-diphenylsilane

tert-butyl-[[(2S,3R)-2-methyl-3-(4-methylphenyl)sulfonyl-3-[[(2R,4S,6R)-4-phenylmethoxy-6-(3-phenylmethoxypropyl)-3-triethylsilyloxyoxan-2-yl]methyl]oxiran-2-yl]methoxy]-diphenylsilane (PubChem CID 135074145) has the molecular formula C56H74O8SSi2 and a molecular weight of 963.44 g/mol. Its IUPAC name is tert-butyl-[[(2S,3R)-2-methyl-3-(4-methylphenyl)sulfonyl-3-[[(2R,4S,6R)-4-phenylmethoxy-6-(3-phenylmethoxypropyl)-3-triethylsilyloxyoxan-2-yl]methyl]oxiran-2-yl]methoxy]-diphenylsilane.

Molecular Properties

Compound Nametert-butyl-[[(2S,3R)-2-methyl-3-(4-methylphenyl)sulfonyl-3-[[(2R,4S,6R)-4-phenylmethoxy-6-(3-phenylmethoxypropyl)-3-triethylsilyloxyoxan-2-yl]methyl]oxiran-2-yl]methoxy]-diphenylsilane
PubChem CID135074145
Molecular FormulaC56H74O8SSi2
Molecular Weight963.44 g/mol
Exact Mass962.46
IUPAC Nametert-butyl-[[(2S,3R)-2-methyl-3-(4-methylphenyl)sulfonyl-3-[[(2R,4S,6R)-4-phenylmethoxy-6-(3-phenylmethoxypropyl)-3-triethylsilyloxyoxan-2-yl]methyl]oxiran-2-yl]methoxy]-diphenylsilane
SMILESCC[Si](CC)(CC)OC1[C@@H](OCc2ccccc2)C[C@@H](CCCOCc2ccccc2)O[C@@H]1C[C@]1(S(=O)(=O)c2ccc(C)cc2)O[C@@]1(C)CO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C
InChIInChI=1S/C56H74O8SSi2/c1-9-66(10-2,11-3)63-53-51(60-42-46-27-18-13-19-28-46)39-47(29-24-38-59-41-45-25-16-12-17-26-45)62-52(53)40-56(65(57,58)48-36-34-44(4)35-37-48)55(8,64-56)43-61-67(54(5,6)7,49-30-20-14-21-31-49)50-32-22-15-23-33-50/h12-23,25-28,30-37,47,51-53H,9-11,24,29,38-43H2,1-8H3/t47-,51+,52-,53?,55+,56-/m1/s1
InChIKeyXNRBWHXPKOAVIJ-VVMOUXCBSA-N
XLogP11.35
TPSA92.82 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds23
Heavy Atoms67
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500963.44
LogP ≤ 511.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Related Compounds

tert-butyldiphenyl(((2R,3R,4S,5R,6S)-3,4,5-tris(benzyloxy)-6-(phenylthio)tetrahydro-2H-pyran-2-yl)methoxy)silane
CID 11505988
tert-butyldimethyl(((2R,3R,4S,5R)-3,4,5-tris(benzyloxy)-6-((2-methylallyl)sulfonyl)tetrahydro-2H-pyran-2-yl)methoxy)silane
CID 162786686
(2S,3R,4S,5R,6R)-2-(benzenesulfonyl)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxane
CID 11273847
(2S,3S,4S,5R,6R)-2-[(1S)-1-methoxy-2-methyl-1-phenylpropan-2-yl]-3-(4-methylphenyl)sulfanyl-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxane
CID 11490980
tert-butyl-[[(2S,3R)-2-methyl-3-(4-methylphenyl)sulfonyl-3-[[(2R,3S)-3-triethylsilyloxyoxan-2-yl]methyl]oxiran-2-yl]methoxy]-diphenylsilane
CID 101267916
(2S,3S,4S,5R,6R)-2-[(3S)-3-methoxy-2-methyl-4-phenylbutan-2-yl]-3-(4-methylphenyl)sulfanyl-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxane
CID 102250609
2-[(2S,3S,4R,5R)-3-(benzenesulfonylmethyl)-4-methoxy-5-(phenylmethoxymethyl)oxolan-2-yl]ethoxy-tert-butyl-diphenylsilane
CID 134844652
2-[(2R,3S,4R,5R)-3-(benzenesulfonylmethyl)-4-methoxy-5-(phenylmethoxymethyl)oxolan-2-yl]ethoxy-tert-butyl-diphenylsilane
CID 134844712
[(2R,3S,4S,5R,6R)-2-(benzenesulfonyl)-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl]oxy-ethenyl-dimethylsilane
CID 134882903
O-[(4S,5S)-3-(benzenesulfonyl)-1-[(3S,4R,5R,6S)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-4,5-bis(phenylmethoxy)oxan-3-yl]-4-methyl-5-(phenylmethoxymethoxy)hexan-2-yl] methylsulfanylmethanethioate
CID 134886657
O-[(4S,5R)-2-(benzenesulfonyl)-1-[(3S,4R,5R,6S)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-4,5-bis(phenylmethoxy)oxan-3-yl]-4-methyl-5-(phenylmethoxymethoxy)hexan-3-yl] methylsulfanylmethanethioate
CID 134886783
[(E,4S)-6-(benzenesulfonyl)-7-[(2R,3R,4R,5S,6R)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-6-[(R)-[tert-butyl(dimethyl)silyl]oxy-[(2R,4S,5S,6R)-4-[tert-butyl(dimethyl)silyl]oxy-6-[4-[tert-butyl(diphenyl)silyl]oxybutyl]-5-methyloxan-2-yl]methyl]-5-methyloxan-2-yl]-1-phenylmethoxyhept-2-en-4-yl]oxy-tert-butyl-dimethylsilane
CID 134886865

Frequently Asked Questions

What is the IUPAC name of tert-butyl-[[(2S,3R)-2-methyl-3-(4-methylphenyl)sulfonyl-3-[[(2R,4S,6R)-4-phenylmethoxy-6-(3-phenylmethoxypropyl)-3-triethylsilyloxyoxan-2-yl]methyl]oxiran-2-yl]methoxy]-diphenylsilane?
The IUPAC name of tert-butyl-[[(2S,3R)-2-methyl-3-(4-methylphenyl)sulfonyl-3-[[(2R,4S,6R)-4-phenylmethoxy-6-(3-phenylmethoxypropyl)-3-triethylsilyloxyoxan-2-yl]methyl]oxiran-2-yl]methoxy]-diphenylsilane (CID 135074145) is tert-butyl-[[(2S,3R)-2-methyl-3-(4-methylphenyl)sulfonyl-3-[[(2R,4S,6R)-4-phenylmethoxy-6-(3-phenylmethoxypropyl)-3-triethylsilyloxyoxan-2-yl]methyl]oxiran-2-yl]methoxy]-diphenylsilane.
What is the SMILES notation for tert-butyl-[[(2S,3R)-2-methyl-3-(4-methylphenyl)sulfonyl-3-[[(2R,4S,6R)-4-phenylmethoxy-6-(3-phenylmethoxypropyl)-3-triethylsilyloxyoxan-2-yl]methyl]oxiran-2-yl]methoxy]-diphenylsilane?
The canonical SMILES for tert-butyl-[[(2S,3R)-2-methyl-3-(4-methylphenyl)sulfonyl-3-[[(2R,4S,6R)-4-phenylmethoxy-6-(3-phenylmethoxypropyl)-3-triethylsilyloxyoxan-2-yl]methyl]oxiran-2-yl]methoxy]-diphenylsilane is CC[Si](CC)(CC)OC1[C@@H](OCc2ccccc2)C[C@@H](CCCOCc2ccccc2)O[C@@H]1C[C@]1(S(=O)(=O)c2ccc(C)cc2)O[C@@]1(C)CO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C.
What is the InChIKey of tert-butyl-[[(2S,3R)-2-methyl-3-(4-methylphenyl)sulfonyl-3-[[(2R,4S,6R)-4-phenylmethoxy-6-(3-phenylmethoxypropyl)-3-triethylsilyloxyoxan-2-yl]methyl]oxiran-2-yl]methoxy]-diphenylsilane?
The InChIKey is XNRBWHXPKOAVIJ-VVMOUXCBSA-N. The full InChI is InChI=1S/C56H74O8SSi2/c1-9-66(10-2,11-3)63-53-51(60-42-46-27-18-13-19-28-46)39-47(29-24-38-59-41-45-25-16-12-17-26-45)62-52(53)40-56(65(57,58)48-36-34-44(4)35-37-48)55(8,64-56)43-61-67(54(5,6)7,49-30-20-14-21-31-49)50-32-22-15-23-33-50/h12-23,25-28,30-37,47,51-53H,9-11,24,29,38-43H2,1-8H3/t47-,51+,52-,53?,55+,56-/m1/s1.
What are the key properties of tert-butyl-[[(2S,3R)-2-methyl-3-(4-methylphenyl)sulfonyl-3-[[(2R,4S,6R)-4-phenylmethoxy-6-(3-phenylmethoxypropyl)-3-triethylsilyloxyoxan-2-yl]methyl]oxiran-2-yl]methoxy]-diphenylsilane?
tert-butyl-[[(2S,3R)-2-methyl-3-(4-methylphenyl)sulfonyl-3-[[(2R,4S,6R)-4-phenylmethoxy-6-(3-phenylmethoxypropyl)-3-triethylsilyloxyoxan-2-yl]methyl]oxiran-2-yl]methoxy]-diphenylsilane has a molecular weight of 963.44 g/mol, XLogP of 11.35, 23 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl-[[(2S,3R)-2-methyl-3-(4-methylphenyl)sulfonyl-3-[[(2R,4S,6R)-4-phenylmethoxy-6-(3-phenylmethoxypropyl)-3-triethylsilyloxyoxan-2-yl]methyl]oxiran-2-yl]methoxy]-diphenylsilane is sourced from PubChem (CID 135074145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).