[(2R,3R)-3-(benzenesulfonyl)-3-hexyloxiran-2-yl]methoxy-tert-butyl-dimethylsilane

C21H36O4SSi — CID 10070297

IUPAC[(2R,3R)-3-(benzenesulfonyl)-3-hexyloxiran-2-yl]methoxy-tert-butyl-dimethylsilane
SMILESCCCCCC[C@]1(S(=O)(=O)c2ccccc2)O[C@@H]1CO[Si](C)(C)C(C)(C)C
InChIInChI=1S/C21H36O4SSi/c1-7-8-9-13-16-21(26(22,23)18-14-11-10-12-15-18)19(25-21)17-24-27(5,6)20(2,3)4/h10-12,14-15,19H,7-9,13,16-17H2,1-6H3/t19-,21-/m1/s1
InChIKeyKCTWQOYHUMMRMK-TZIWHRDSSA-N
MW412.67 g/mol
LogP5.55
Rot. Bonds10

About [(2R,3R)-3-(benzenesulfonyl)-3-hexyloxiran-2-yl]methoxy-tert-butyl-dimethylsilane

[(2R,3R)-3-(benzenesulfonyl)-3-hexyloxiran-2-yl]methoxy-tert-butyl-dimethylsilane (PubChem CID 10070297) has the molecular formula C21H36O4SSi and a molecular weight of 412.67 g/mol. Its IUPAC name is [(2R,3R)-3-(benzenesulfonyl)-3-hexyloxiran-2-yl]methoxy-tert-butyl-dimethylsilane.

Molecular Properties

Compound Name[(2R,3R)-3-(benzenesulfonyl)-3-hexyloxiran-2-yl]methoxy-tert-butyl-dimethylsilane
PubChem CID10070297
Molecular FormulaC21H36O4SSi
Molecular Weight412.67 g/mol
Exact Mass412.21
IUPAC Name[(2R,3R)-3-(benzenesulfonyl)-3-hexyloxiran-2-yl]methoxy-tert-butyl-dimethylsilane
SMILESCCCCCC[C@]1(S(=O)(=O)c2ccccc2)O[C@@H]1CO[Si](C)(C)C(C)(C)C
InChIInChI=1S/C21H36O4SSi/c1-7-8-9-13-16-21(26(22,23)18-14-11-10-12-15-18)19(25-21)17-24-27(5,6)20(2,3)4/h10-12,14-15,19H,7-9,13,16-17H2,1-6H3/t19-,21-/m1/s1
InChIKeyKCTWQOYHUMMRMK-TZIWHRDSSA-N
XLogP5.55
TPSA55.90 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500412.67
LogP ≤ 55.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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

[(3S)-1-[(2S,5R)-5-[2-(benzenesulfonyl)ethyl]-3-methylideneoxolan-2-yl]-5-methylhepta-5,6-dien-3-yl]oxy-triethylsilane
CID 141676408
[(2R,3R)-3-(benzenesulfonyl)oxiran-2-yl]methoxy-tert-butyl-dimethylsilane
CID 10914452
[(2S,3R,4S)-1-(benzenesulfonyl)-2,4-dimethyl-6-(oxiran-2-yl)hexan-3-yl]oxy-tert-butyl-dimethylsilane
CID 11133706
[(2R,3R)-1-[(2S)-6-[1-(benzenesulfonyl)-2-methylpropan-2-yl]-3,4-dihydro-2H-pyran-2-yl]-3-[tert-butyl(dimethyl)silyl]oxybutan-2-yl]oxy-tert-butyl-dimethylsilane
CID 11227178
[(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
[(3R,4R)-6-(benzenesulfonyl)-3-[tert-butyl(dimethyl)silyl]oxy-3,4-dihydro-2H-pyran-4-yl]oxy-tert-butyl-dimethylsilane
CID 21607909
[(2R)-6-(benzenesulfonyl)hexan-2-yl]oxy-tert-butyl-dimethylsilane
CID 101161742
[(3S,4R,5S,6S)-2-(benzenesulfinyl)-3-[tert-butyl(dimethyl)silyl]oxy-5-methoxy-6-methyloxan-4-yl]oxy-tert-butyl-dimethylsilane
CID 102281305
[(2S,3R,4S,5S,6S)-2-(benzenesulfinyl)-5-[tert-butyl(dimethyl)silyl]oxy-3-methoxy-6-methyloxan-4-yl]oxy-tert-butyl-dimethylsilane
CID 132575049
[(2S,3S)-3-(benzenesulfonyl)oxiran-2-yl]methoxy-tert-butyl-dimethylsilane
CID 134878363
TBDMS(-3)[TBDMS(-4)][TBDMS(-6)]2-deoxy-D-araHex(a)-Bes
CID 134878493

Frequently Asked Questions

What is the IUPAC name of [(2R,3R)-3-(benzenesulfonyl)-3-hexyloxiran-2-yl]methoxy-tert-butyl-dimethylsilane?
The IUPAC name of [(2R,3R)-3-(benzenesulfonyl)-3-hexyloxiran-2-yl]methoxy-tert-butyl-dimethylsilane (CID 10070297) is [(2R,3R)-3-(benzenesulfonyl)-3-hexyloxiran-2-yl]methoxy-tert-butyl-dimethylsilane.
What is the SMILES notation for [(2R,3R)-3-(benzenesulfonyl)-3-hexyloxiran-2-yl]methoxy-tert-butyl-dimethylsilane?
The canonical SMILES for [(2R,3R)-3-(benzenesulfonyl)-3-hexyloxiran-2-yl]methoxy-tert-butyl-dimethylsilane is CCCCCC[C@]1(S(=O)(=O)c2ccccc2)O[C@@H]1CO[Si](C)(C)C(C)(C)C.
What is the InChIKey of [(2R,3R)-3-(benzenesulfonyl)-3-hexyloxiran-2-yl]methoxy-tert-butyl-dimethylsilane?
The InChIKey is KCTWQOYHUMMRMK-TZIWHRDSSA-N. The full InChI is InChI=1S/C21H36O4SSi/c1-7-8-9-13-16-21(26(22,23)18-14-11-10-12-15-18)19(25-21)17-24-27(5,6)20(2,3)4/h10-12,14-15,19H,7-9,13,16-17H2,1-6H3/t19-,21-/m1/s1.
What are the key properties of [(2R,3R)-3-(benzenesulfonyl)-3-hexyloxiran-2-yl]methoxy-tert-butyl-dimethylsilane?
[(2R,3R)-3-(benzenesulfonyl)-3-hexyloxiran-2-yl]methoxy-tert-butyl-dimethylsilane has a molecular weight of 412.67 g/mol, XLogP of 5.55, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R)-3-(benzenesulfonyl)-3-hexyloxiran-2-yl]methoxy-tert-butyl-dimethylsilane is sourced from PubChem (CID 10070297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).