tert-butyl-dimethyl-[(2R)-1-[(2S,3R)-2-(4-methylphenyl)sulfonyl-3-pentyloxiran-2-yl]-3-phenylmethoxypropan-2-yl]oxysilane

C30H46O5SSi — CID 10896894

IUPACtert-butyl-dimethyl-[(2R)-1-[(2S,3R)-2-(4-methylphenyl)sulfonyl-3-pentyloxiran-2-yl]-3-phenylmethoxypropan-2-yl]oxysilane
SMILESCCCCC[C@H]1O[C@@]1(C[C@H](COCc1ccccc1)O[Si](C)(C)C(C)(C)C)S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C30H46O5SSi/c1-8-9-11-16-28-30(34-28,36(31,32)27-19-17-24(2)18-20-27)21-26(35-37(6,7)29(3,4)5)23-33-22-25-14-12-10-13-15-25/h10,12-15,17-20,26,28H,8-9,11,16,21-23H2,1-7H3/t26-,28-,30+/m1/s1
InChIKeyCJQOCCLUSRYXAR-GFKSZRKTSA-N
MW546.85 g/mol
LogP7.44
Rot. Bonds14

About tert-butyl-dimethyl-[(2R)-1-[(2S,3R)-2-(4-methylphenyl)sulfonyl-3-pentyloxiran-2-yl]-3-phenylmethoxypropan-2-yl]oxysilane

tert-butyl-dimethyl-[(2R)-1-[(2S,3R)-2-(4-methylphenyl)sulfonyl-3-pentyloxiran-2-yl]-3-phenylmethoxypropan-2-yl]oxysilane (PubChem CID 10896894) has the molecular formula C30H46O5SSi and a molecular weight of 546.85 g/mol. Its IUPAC name is tert-butyl-dimethyl-[(2R)-1-[(2S,3R)-2-(4-methylphenyl)sulfonyl-3-pentyloxiran-2-yl]-3-phenylmethoxypropan-2-yl]oxysilane.

Molecular Properties

Compound Nametert-butyl-dimethyl-[(2R)-1-[(2S,3R)-2-(4-methylphenyl)sulfonyl-3-pentyloxiran-2-yl]-3-phenylmethoxypropan-2-yl]oxysilane
PubChem CID10896894
Molecular FormulaC30H46O5SSi
Molecular Weight546.85 g/mol
Exact Mass546.28
IUPAC Nametert-butyl-dimethyl-[(2R)-1-[(2S,3R)-2-(4-methylphenyl)sulfonyl-3-pentyloxiran-2-yl]-3-phenylmethoxypropan-2-yl]oxysilane
SMILESCCCCC[C@H]1O[C@@]1(C[C@H](COCc1ccccc1)O[Si](C)(C)C(C)(C)C)S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C30H46O5SSi/c1-8-9-11-16-28-30(34-28,36(31,32)27-19-17-24(2)18-20-27)21-26(35-37(6,7)29(3,4)5)23-33-22-25-14-12-10-13-15-25/h10,12-15,17-20,26,28H,8-9,11,16,21-23H2,1-7H3/t26-,28-,30+/m1/s1
InChIKeyCJQOCCLUSRYXAR-GFKSZRKTSA-N
XLogP7.44
TPSA65.13 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500546.85
LogP ≤ 57.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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

[(2S,3S)-3-phenyloxiran-2-yl]methyl 4-methylbenzenesulfonate
CID 10946652
[(2R,3R)-3-phenyloxiran-2-yl]methyl 4-methylbenzenesulfonate
CID 11109479
tert-butyldimethyl(((2R,3R,4S,5R)-3,4,5-tris(benzyloxy)-6-((2-methylallyl)sulfonyl)tetrahydro-2H-pyran-2-yl)methoxy)silane
CID 162786686
[2-[1-[2-(2,4-Difluorophenyl)oxiran-2-yl]ethylsulfanyl]-1-(4-methylsulfonylphenyl)propoxy]-triethylsilane
CID 139706493
2-(Benzenesulfonyl)-2-ethyl-3-phenyloxirane
CID 14272471
[(2S,3S)-3-(phenylmethoxymethyl)oxiran-2-yl]methyl 4-methylbenzenesulfonate
CID 10521683
(R)-[(2S,3S)-3-ethenyl-2-(4-methylphenyl)sulfonyloxiran-2-yl]-phenylmethanol
CID 10568423
[(2S,3R)-3-(phenylmethoxymethyl)oxiran-2-yl]methyl 4-methylbenzenesulfonate
CID 10783931
[(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)-3-(phenylmethoxymethyl)oxiran-2-yl]methyl 4-methylbenzenesulfonate
CID 13845286

Frequently Asked Questions

What is the IUPAC name of tert-butyl-dimethyl-[(2R)-1-[(2S,3R)-2-(4-methylphenyl)sulfonyl-3-pentyloxiran-2-yl]-3-phenylmethoxypropan-2-yl]oxysilane?
The IUPAC name of tert-butyl-dimethyl-[(2R)-1-[(2S,3R)-2-(4-methylphenyl)sulfonyl-3-pentyloxiran-2-yl]-3-phenylmethoxypropan-2-yl]oxysilane (CID 10896894) is tert-butyl-dimethyl-[(2R)-1-[(2S,3R)-2-(4-methylphenyl)sulfonyl-3-pentyloxiran-2-yl]-3-phenylmethoxypropan-2-yl]oxysilane.
What is the SMILES notation for tert-butyl-dimethyl-[(2R)-1-[(2S,3R)-2-(4-methylphenyl)sulfonyl-3-pentyloxiran-2-yl]-3-phenylmethoxypropan-2-yl]oxysilane?
The canonical SMILES for tert-butyl-dimethyl-[(2R)-1-[(2S,3R)-2-(4-methylphenyl)sulfonyl-3-pentyloxiran-2-yl]-3-phenylmethoxypropan-2-yl]oxysilane is CCCCC[C@H]1O[C@@]1(C[C@H](COCc1ccccc1)O[Si](C)(C)C(C)(C)C)S(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of tert-butyl-dimethyl-[(2R)-1-[(2S,3R)-2-(4-methylphenyl)sulfonyl-3-pentyloxiran-2-yl]-3-phenylmethoxypropan-2-yl]oxysilane?
The InChIKey is CJQOCCLUSRYXAR-GFKSZRKTSA-N. The full InChI is InChI=1S/C30H46O5SSi/c1-8-9-11-16-28-30(34-28,36(31,32)27-19-17-24(2)18-20-27)21-26(35-37(6,7)29(3,4)5)23-33-22-25-14-12-10-13-15-25/h10,12-15,17-20,26,28H,8-9,11,16,21-23H2,1-7H3/t26-,28-,30+/m1/s1.
What are the key properties of tert-butyl-dimethyl-[(2R)-1-[(2S,3R)-2-(4-methylphenyl)sulfonyl-3-pentyloxiran-2-yl]-3-phenylmethoxypropan-2-yl]oxysilane?
tert-butyl-dimethyl-[(2R)-1-[(2S,3R)-2-(4-methylphenyl)sulfonyl-3-pentyloxiran-2-yl]-3-phenylmethoxypropan-2-yl]oxysilane has a molecular weight of 546.85 g/mol, XLogP of 7.44, 14 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl-dimethyl-[(2R)-1-[(2S,3R)-2-(4-methylphenyl)sulfonyl-3-pentyloxiran-2-yl]-3-phenylmethoxypropan-2-yl]oxysilane is sourced from PubChem (CID 10896894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).