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

C37H52O6SSi2 — CID 101267919

IUPACtert-butyl-[[(2S,3R)-2-methyl-3-(4-methylphenyl)sulfonyl-3-[[(2R,3S)-3-methyl-3-trimethylsilyloxyoxan-2-yl]methyl]oxiran-2-yl]methoxy]-diphenylsilane
SMILESCc1ccc(S(=O)(=O)[C@@]2(C[C@H]3OCCC[C@]3(C)O[Si](C)(C)C)O[C@@]2(C)CO[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)cc1
InChIInChI=1S/C37H52O6SSi2/c1-29-21-23-30(24-22-29)44(38,39)37(27-33-35(5,25-16-26-40-33)43-45(7,8)9)36(6,42-37)28-41-46(34(2,3)4,31-17-12-10-13-18-31)32-19-14-11-15-20-32/h10-15,17-24,33H,16,25-28H2,1-9H3/t33-,35+,36+,37-/m1/s1
InChIKeyJDQPVYXRKHLGDQ-VNFJPAQBSA-N
MW681.06 g/mol
LogP7.01
Rot. Bonds11

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

tert-butyl-[[(2S,3R)-2-methyl-3-(4-methylphenyl)sulfonyl-3-[[(2R,3S)-3-methyl-3-trimethylsilyloxyoxan-2-yl]methyl]oxiran-2-yl]methoxy]-diphenylsilane (PubChem CID 101267919) has the molecular formula C37H52O6SSi2 and a molecular weight of 681.06 g/mol. Its IUPAC name is tert-butyl-[[(2S,3R)-2-methyl-3-(4-methylphenyl)sulfonyl-3-[[(2R,3S)-3-methyl-3-trimethylsilyloxyoxan-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-methyl-3-trimethylsilyloxyoxan-2-yl]methyl]oxiran-2-yl]methoxy]-diphenylsilane
PubChem CID101267919
Molecular FormulaC37H52O6SSi2
Molecular Weight681.06 g/mol
Exact Mass680.30
IUPAC Nametert-butyl-[[(2S,3R)-2-methyl-3-(4-methylphenyl)sulfonyl-3-[[(2R,3S)-3-methyl-3-trimethylsilyloxyoxan-2-yl]methyl]oxiran-2-yl]methoxy]-diphenylsilane
SMILESCc1ccc(S(=O)(=O)[C@@]2(C[C@H]3OCCC[C@]3(C)O[Si](C)(C)C)O[C@@]2(C)CO[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)cc1
InChIInChI=1S/C37H52O6SSi2/c1-29-21-23-30(24-22-29)44(38,39)37(27-33-35(5,25-16-26-40-33)43-45(7,8)9)36(6,42-37)28-41-46(34(2,3)4,31-17-12-10-13-18-31)32-19-14-11-15-20-32/h10-15,17-24,33H,16,25-28H2,1-9H3/t33-,35+,36+,37-/m1/s1
InChIKeyJDQPVYXRKHLGDQ-VNFJPAQBSA-N
XLogP7.01
TPSA74.36 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500681.06
LogP ≤ 57.01
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

[(2S,3R)-3-(benzenesulfonyl)-3-[[(2R,3S)-3-[tert-butyl(dimethyl)silyl]oxyoxan-2-yl]methyl]oxiran-2-yl]methoxy-tert-butyl-diphenylsilane
CID 11735083
[(2R,3R)-3-(benzenesulfonyl)-3-benzyloxiran-2-yl]methoxy-tert-butyl-dimethylsilane
CID 14385208
[2-(benzenesulfonyl)-3-[(4S,6S)-6-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-2,2,4-trimethyl-1,3-dioxan-4-yl]propyl]-trimethylsilane
CID 21681676
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
tert-butyl-[[(1R,3S,5R,6S,8R,11S,13R,15S,16R,18S)-5-[tert-butyl(dimethyl)silyl]oxy-3,16-dimethyl-6-[[(2R,3R)-3-(4-methylphenyl)sulfonyloxiran-2-yl]methyl]-2,7,12,17-tetraoxatetracyclo[9.8.0.03,8.013,18]nonadecan-15-yl]oxy]-dimethylsilane
CID 134955100
tert-butyl-[(2S,3R,5S,6R)-5,6-dimethyl-2-[[(2R,3R)-3-(4-methylphenyl)sulfonyl-3-[[(2R,3S,5S,6R)-3,5,6-trimethyl-3-trimethylsilyloxyoxan-2-yl]methyl]oxiran-2-yl]methyl]oxan-3-yl]oxy-dimethylsilane
CID 134955102
tert-butyl-[(2S,3R,5S,6R)-5,6-dimethyl-2-[[(2R,3R)-3-(4-methylphenyl)sulfonyloxiran-2-yl]methyl]oxan-3-yl]oxy-dimethylsilane
CID 134955124
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
[(1S,3R,5S,6R,8S,11R,13S,14R)-14-[diethyl(propan-2-yl)silyl]oxy-1-methyl-13-[[(2R,3S)-3-(4-methylphenyl)sulfonyloxiran-2-yl]methyl]-5-triethylsilyloxy-2,7,12-trioxatricyclo[9.4.0.03,8]pentadecan-6-yl]methyl trifluoromethanesulfonate
CID 132933338
1-[(2R,3R)-2-(benzenesulfonyl)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]oxiran-2-yl]-3-phenylpropan-1-ol
CID 10322135
[(2R,3R)-3-(benzenesulfonyl)-3-(3-phenylpropyl)oxiran-2-yl]methoxy-tert-butyl-dimethylsilane
CID 10433715
tert-butyl-[(2S)-4-(4-methylphenyl)sulfonyl-2-[(1S)-1-[(2R)-oxiran-2-yl]propoxy]butoxy]-diphenylsilane
CID 10626812

Frequently Asked Questions

What is the IUPAC name of tert-butyl-[[(2S,3R)-2-methyl-3-(4-methylphenyl)sulfonyl-3-[[(2R,3S)-3-methyl-3-trimethylsilyloxyoxan-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-methyl-3-trimethylsilyloxyoxan-2-yl]methyl]oxiran-2-yl]methoxy]-diphenylsilane (CID 101267919) is tert-butyl-[[(2S,3R)-2-methyl-3-(4-methylphenyl)sulfonyl-3-[[(2R,3S)-3-methyl-3-trimethylsilyloxyoxan-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-methyl-3-trimethylsilyloxyoxan-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-methyl-3-trimethylsilyloxyoxan-2-yl]methyl]oxiran-2-yl]methoxy]-diphenylsilane is Cc1ccc(S(=O)(=O)[C@@]2(C[C@H]3OCCC[C@]3(C)O[Si](C)(C)C)O[C@@]2(C)CO[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)cc1.
What is the InChIKey of tert-butyl-[[(2S,3R)-2-methyl-3-(4-methylphenyl)sulfonyl-3-[[(2R,3S)-3-methyl-3-trimethylsilyloxyoxan-2-yl]methyl]oxiran-2-yl]methoxy]-diphenylsilane?
The InChIKey is JDQPVYXRKHLGDQ-VNFJPAQBSA-N. The full InChI is InChI=1S/C37H52O6SSi2/c1-29-21-23-30(24-22-29)44(38,39)37(27-33-35(5,25-16-26-40-33)43-45(7,8)9)36(6,42-37)28-41-46(34(2,3)4,31-17-12-10-13-18-31)32-19-14-11-15-20-32/h10-15,17-24,33H,16,25-28H2,1-9H3/t33-,35+,36+,37-/m1/s1.
What are the key properties of tert-butyl-[[(2S,3R)-2-methyl-3-(4-methylphenyl)sulfonyl-3-[[(2R,3S)-3-methyl-3-trimethylsilyloxyoxan-2-yl]methyl]oxiran-2-yl]methoxy]-diphenylsilane?
tert-butyl-[[(2S,3R)-2-methyl-3-(4-methylphenyl)sulfonyl-3-[[(2R,3S)-3-methyl-3-trimethylsilyloxyoxan-2-yl]methyl]oxiran-2-yl]methoxy]-diphenylsilane has a molecular weight of 681.06 g/mol, XLogP of 7.01, 11 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-methyl-3-trimethylsilyloxyoxan-2-yl]methyl]oxiran-2-yl]methoxy]-diphenylsilane is sourced from PubChem (CID 101267919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).