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

C39H56O6SSi2 — CID 101267916

IUPACtert-butyl-[[(2S,3R)-2-methyl-3-(4-methylphenyl)sulfonyl-3-[[(2R,3S)-3-triethylsilyloxyoxan-2-yl]methyl]oxiran-2-yl]methoxy]-diphenylsilane
SMILESCC[Si](CC)(CC)O[C@H]1CCCO[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/C39H56O6SSi2/c1-9-47(10-2,11-3)44-35-23-18-28-42-36(35)29-39(46(40,41)32-26-24-31(4)25-27-32)38(8,45-39)30-43-48(37(5,6)7,33-19-14-12-15-20-33)34-21-16-13-17-22-34/h12-17,19-22,24-27,35-36H,9-11,18,23,28-30H2,1-8H3/t35-,36+,38-,39+/m0/s1
InChIKeyFLJMYBDTBVZVHX-IXBFPFNNSA-N
MW709.11 g/mol
LogP7.79
Rot. Bonds14

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

tert-butyl-[[(2S,3R)-2-methyl-3-(4-methylphenyl)sulfonyl-3-[[(2R,3S)-3-triethylsilyloxyoxan-2-yl]methyl]oxiran-2-yl]methoxy]-diphenylsilane (PubChem CID 101267916) has the molecular formula C39H56O6SSi2 and a molecular weight of 709.11 g/mol. Its IUPAC name is tert-butyl-[[(2S,3R)-2-methyl-3-(4-methylphenyl)sulfonyl-3-[[(2R,3S)-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,3S)-3-triethylsilyloxyoxan-2-yl]methyl]oxiran-2-yl]methoxy]-diphenylsilane
PubChem CID101267916
Molecular FormulaC39H56O6SSi2
Molecular Weight709.11 g/mol
Exact Mass708.33
IUPAC Nametert-butyl-[[(2S,3R)-2-methyl-3-(4-methylphenyl)sulfonyl-3-[[(2R,3S)-3-triethylsilyloxyoxan-2-yl]methyl]oxiran-2-yl]methoxy]-diphenylsilane
SMILESCC[Si](CC)(CC)O[C@H]1CCCO[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/C39H56O6SSi2/c1-9-47(10-2,11-3)44-35-23-18-28-42-36(35)29-39(46(40,41)32-26-24-31(4)25-27-32)38(8,45-39)30-43-48(37(5,6)7,33-19-14-12-15-20-33)34-21-16-13-17-22-34/h12-17,19-22,24-27,35-36H,9-11,18,23,28-30H2,1-8H3/t35-,36+,38-,39+/m0/s1
InChIKeyFLJMYBDTBVZVHX-IXBFPFNNSA-N
XLogP7.79
TPSA74.36 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500709.11
LogP ≤ 57.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[(2R,3S)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]oxepan-3-yl] formate
CID 10949681
[(2R,3S)-3-[tert-butyl(dimethyl)silyl]oxyoxan-2-yl]methyl 4-methylbenzenesulfonate
CID 11269588
[(2R,3S)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-hydroxyoxolan-3-yl] 4-methylbenzenesulfonate
CID 171126800
(1S,2S)-2-[(2R,3S)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]oxan-3-yl]oxy-1-(4-methylphenyl)but-3-en-1-ol
CID 10482138
tert-butyl-[[(2R,4S)-4-[[tert-butyl(diphenyl)silyl]oxymethyl]-1-(4-methylphenyl)sulfonylazetidin-2-yl]methoxy]-diphenylsilane
CID 59052953
tert-butyl-[3-[(2S,3S)-3-methoxyoxan-2-yl]propoxy]-diphenylsilane
CID 23240942
tert-butyl-[[(2S)-oxolan-2-yl]methoxy]-diphenylsilane
CID 56616386
[(2R)-3-[tert-butyl(diphenyl)silyl]oxy-2-methylpropyl] 4-methylbenzenesulfonate
CID 14446829
2-[(1S,2S,3S,5R)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-3,5-bis(triethylsilyloxy)cyclopentyl]acetaldehyde
CID 11193027
[(2R,3S)-2-[[3-(benzenesulfonyl)oxiran-2-yl]methyl]oxan-3-yl]oxy-tert-butyl-dimethylsilane
CID 102288079
[(2R,3S)-3-[tert-butyl(diphenyl)silyl]oxy-5-methoxyoxolan-2-yl]methyl 4-methylbenzenesulfonate
CID 23583995
[(2R,3R)-3-[1-[tert-butyl(diphenyl)silyl]oxypropan-2-yl]oxiran-2-yl]methyl 4-methylbenzenesulfonate
CID 10864313

Frequently Asked Questions

What is the IUPAC name of tert-butyl-[[(2S,3R)-2-methyl-3-(4-methylphenyl)sulfonyl-3-[[(2R,3S)-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,3S)-3-triethylsilyloxyoxan-2-yl]methyl]oxiran-2-yl]methoxy]-diphenylsilane (CID 101267916) is tert-butyl-[[(2S,3R)-2-methyl-3-(4-methylphenyl)sulfonyl-3-[[(2R,3S)-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,3S)-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,3S)-3-triethylsilyloxyoxan-2-yl]methyl]oxiran-2-yl]methoxy]-diphenylsilane is CC[Si](CC)(CC)O[C@H]1CCCO[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,3S)-3-triethylsilyloxyoxan-2-yl]methyl]oxiran-2-yl]methoxy]-diphenylsilane?
The InChIKey is FLJMYBDTBVZVHX-IXBFPFNNSA-N. The full InChI is InChI=1S/C39H56O6SSi2/c1-9-47(10-2,11-3)44-35-23-18-28-42-36(35)29-39(46(40,41)32-26-24-31(4)25-27-32)38(8,45-39)30-43-48(37(5,6)7,33-19-14-12-15-20-33)34-21-16-13-17-22-34/h12-17,19-22,24-27,35-36H,9-11,18,23,28-30H2,1-8H3/t35-,36+,38-,39+/m0/s1.
What are the key properties of tert-butyl-[[(2S,3R)-2-methyl-3-(4-methylphenyl)sulfonyl-3-[[(2R,3S)-3-triethylsilyloxyoxan-2-yl]methyl]oxiran-2-yl]methoxy]-diphenylsilane?
tert-butyl-[[(2S,3R)-2-methyl-3-(4-methylphenyl)sulfonyl-3-[[(2R,3S)-3-triethylsilyloxyoxan-2-yl]methyl]oxiran-2-yl]methoxy]-diphenylsilane has a molecular weight of 709.11 g/mol, XLogP of 7.79, 14 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl-[[(2S,3R)-2-methyl-3-(4-methylphenyl)sulfonyl-3-[[(2R,3S)-3-triethylsilyloxyoxan-2-yl]methyl]oxiran-2-yl]methoxy]-diphenylsilane is sourced from PubChem (CID 101267916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).