tert-butyl-dimethyl-[(2R,3S)-2-[[(2R,3S)-2-(4-methylphenyl)sulfonyl-3-(phenylmethoxymethyl)oxiran-2-yl]methyl]oxan-3-yl]oxysilane

C29H42O6SSi — CID 10951718

IUPACtert-butyl-dimethyl-[(2R,3S)-2-[[(2R,3S)-2-(4-methylphenyl)sulfonyl-3-(phenylmethoxymethyl)oxiran-2-yl]methyl]oxan-3-yl]oxysilane
SMILESCc1ccc(S(=O)(=O)[C@@]2(C[C@H]3OCCC[C@@H]3O[Si](C)(C)C(C)(C)C)O[C@H]2COCc2ccccc2)cc1
InChIInChI=1S/C29H42O6SSi/c1-22-14-16-24(17-15-22)36(30,31)29(27(34-29)21-32-20-23-11-8-7-9-12-23)19-26-25(13-10-18-33-26)35-37(5,6)28(2,3)4/h7-9,11-12,14-17,25-27H,10,13,18-21H2,1-6H3/t25-,26+,27-,29+/m0/s1
InChIKeyFZPKROKPUZADOE-QPXUEMTLSA-N
MW546.80 g/mol
LogP6.04
Rot. Bonds10

About tert-butyl-dimethyl-[(2R,3S)-2-[[(2R,3S)-2-(4-methylphenyl)sulfonyl-3-(phenylmethoxymethyl)oxiran-2-yl]methyl]oxan-3-yl]oxysilane

tert-butyl-dimethyl-[(2R,3S)-2-[[(2R,3S)-2-(4-methylphenyl)sulfonyl-3-(phenylmethoxymethyl)oxiran-2-yl]methyl]oxan-3-yl]oxysilane (PubChem CID 10951718) has the molecular formula C29H42O6SSi and a molecular weight of 546.80 g/mol. Its IUPAC name is tert-butyl-dimethyl-[(2R,3S)-2-[[(2R,3S)-2-(4-methylphenyl)sulfonyl-3-(phenylmethoxymethyl)oxiran-2-yl]methyl]oxan-3-yl]oxysilane.

Molecular Properties

Compound Nametert-butyl-dimethyl-[(2R,3S)-2-[[(2R,3S)-2-(4-methylphenyl)sulfonyl-3-(phenylmethoxymethyl)oxiran-2-yl]methyl]oxan-3-yl]oxysilane
PubChem CID10951718
Molecular FormulaC29H42O6SSi
Molecular Weight546.80 g/mol
Exact Mass546.25
IUPAC Nametert-butyl-dimethyl-[(2R,3S)-2-[[(2R,3S)-2-(4-methylphenyl)sulfonyl-3-(phenylmethoxymethyl)oxiran-2-yl]methyl]oxan-3-yl]oxysilane
SMILESCc1ccc(S(=O)(=O)[C@@]2(C[C@H]3OCCC[C@@H]3O[Si](C)(C)C(C)(C)C)O[C@H]2COCc2ccccc2)cc1
InChIInChI=1S/C29H42O6SSi/c1-22-14-16-24(17-15-22)36(30,31)29(27(34-29)21-32-20-23-11-8-7-9-12-23)19-26-25(13-10-18-33-26)35-37(5,6)28(2,3)4/h7-9,11-12,14-17,25-27H,10,13,18-21H2,1-6H3/t25-,26+,27-,29+/m0/s1
InChIKeyFZPKROKPUZADOE-QPXUEMTLSA-N
XLogP6.04
TPSA74.36 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500546.80
LogP ≤ 56.04
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

tert-butyldimethyl(((2R,3R,4S,5R)-3,4,5-tris(benzyloxy)-6-((2-methylallyl)sulfonyl)tetrahydro-2H-pyran-2-yl)methoxy)silane
CID 162786686
[(2R,3S,4S)-6-(benzenesulfonyl)-3-methyl-2-(4-phenylmethoxybutyl)oxan-4-yl]oxy-tert-butyl-dimethylsilane
CID 10951578
(2R,3R)-2-(4-methylphenyl)sulfonyl-3-(phenylmethoxymethyl)oxirane
CID 10969181
2-(4-Methylphenyl)sulfonyl-3-(phenylmethoxymethyl)oxirane
CID 11130945
[(2R,3R)-2-(benzenesulfonyl)-3-(phenylmethoxymethyl)oxiran-2-yl]-trimethylsilane
CID 14385187
(2R,3R)-2-(benzenesulfonyl)-2-methyl-3-(phenylmethoxymethyl)oxirane
CID 14385190
[(2R,3R)-3-(benzenesulfonyl)-3-benzyloxiran-2-yl]methoxy-tert-butyl-dimethylsilane
CID 14385208
[4-[Dimethyl(phenyl)silyl]-1-phenylmethoxyhex-5-en-2-yl] 4-methylbenzenesulfonate
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p-Tolyl 2-O-benzyl-3,5-O-(di-tert-butylsilanediyl)-1-thio-alpha-D-arabinofuranoside
CID 16110791
(2R,4RS,6E,10R,13RS,14R)-13-Benzyloxy-1,16-bis-(tert-butyldimethylsilyloxy)-2,6,10,14-tetramethyl-6-hexadecen-4-yl phenyl sulfone
CID 23727958
(2s,3s)-5-(Benzyloxy)-3-[t-butyl(dimethyl)-silyloxy]-2-methylpentyl 4-methylbenzenesulfonate
CID 44542413
[(2R,3R,4R,5R,6R)-3-[tert-butyl(dimethyl)silyl]oxy-2,4,6-trimethyl-5,7-bis(phenylmethoxy)heptyl] 4-methylbenzenesulfonate
CID 62705929

Frequently Asked Questions

What is the IUPAC name of tert-butyl-dimethyl-[(2R,3S)-2-[[(2R,3S)-2-(4-methylphenyl)sulfonyl-3-(phenylmethoxymethyl)oxiran-2-yl]methyl]oxan-3-yl]oxysilane?
The IUPAC name of tert-butyl-dimethyl-[(2R,3S)-2-[[(2R,3S)-2-(4-methylphenyl)sulfonyl-3-(phenylmethoxymethyl)oxiran-2-yl]methyl]oxan-3-yl]oxysilane (CID 10951718) is tert-butyl-dimethyl-[(2R,3S)-2-[[(2R,3S)-2-(4-methylphenyl)sulfonyl-3-(phenylmethoxymethyl)oxiran-2-yl]methyl]oxan-3-yl]oxysilane.
What is the SMILES notation for tert-butyl-dimethyl-[(2R,3S)-2-[[(2R,3S)-2-(4-methylphenyl)sulfonyl-3-(phenylmethoxymethyl)oxiran-2-yl]methyl]oxan-3-yl]oxysilane?
The canonical SMILES for tert-butyl-dimethyl-[(2R,3S)-2-[[(2R,3S)-2-(4-methylphenyl)sulfonyl-3-(phenylmethoxymethyl)oxiran-2-yl]methyl]oxan-3-yl]oxysilane is Cc1ccc(S(=O)(=O)[C@@]2(C[C@H]3OCCC[C@@H]3O[Si](C)(C)C(C)(C)C)O[C@H]2COCc2ccccc2)cc1.
What is the InChIKey of tert-butyl-dimethyl-[(2R,3S)-2-[[(2R,3S)-2-(4-methylphenyl)sulfonyl-3-(phenylmethoxymethyl)oxiran-2-yl]methyl]oxan-3-yl]oxysilane?
The InChIKey is FZPKROKPUZADOE-QPXUEMTLSA-N. The full InChI is InChI=1S/C29H42O6SSi/c1-22-14-16-24(17-15-22)36(30,31)29(27(34-29)21-32-20-23-11-8-7-9-12-23)19-26-25(13-10-18-33-26)35-37(5,6)28(2,3)4/h7-9,11-12,14-17,25-27H,10,13,18-21H2,1-6H3/t25-,26+,27-,29+/m0/s1.
What are the key properties of tert-butyl-dimethyl-[(2R,3S)-2-[[(2R,3S)-2-(4-methylphenyl)sulfonyl-3-(phenylmethoxymethyl)oxiran-2-yl]methyl]oxan-3-yl]oxysilane?
tert-butyl-dimethyl-[(2R,3S)-2-[[(2R,3S)-2-(4-methylphenyl)sulfonyl-3-(phenylmethoxymethyl)oxiran-2-yl]methyl]oxan-3-yl]oxysilane has a molecular weight of 546.80 g/mol, XLogP of 6.04, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl-dimethyl-[(2R,3S)-2-[[(2R,3S)-2-(4-methylphenyl)sulfonyl-3-(phenylmethoxymethyl)oxiran-2-yl]methyl]oxan-3-yl]oxysilane is sourced from PubChem (CID 10951718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).