1-[(2S,3R)-2-(benzenesulfonyl)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]oxiran-2-yl]-2,2-dimethylpropan-1-one

C20H32O5SSi — CID 10341618

IUPAC1-[(2S,3R)-2-(benzenesulfonyl)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]oxiran-2-yl]-2,2-dimethylpropan-1-one
SMILESCC(C)(C)C(=O)[C@]1(S(=O)(=O)c2ccccc2)O[C@@H]1CO[Si](C)(C)C(C)(C)C
InChIInChI=1S/C20H32O5SSi/c1-18(2,3)17(21)20(26(22,23)15-12-10-9-11-13-15)16(25-20)14-24-27(7,8)19(4,5)6/h9-13,16H,14H2,1-8H3/t16-,20+/m1/s1
InChIKeyCSKVWLRLYKCXFJ-UZLBHIALSA-N
MW412.62 g/mol
LogP4.19
Rot. Bonds6

About 1-[(2S,3R)-2-(benzenesulfonyl)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]oxiran-2-yl]-2,2-dimethylpropan-1-one

1-[(2S,3R)-2-(benzenesulfonyl)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]oxiran-2-yl]-2,2-dimethylpropan-1-one (PubChem CID 10341618) has the molecular formula C20H32O5SSi and a molecular weight of 412.62 g/mol. Its IUPAC name is 1-[(2S,3R)-2-(benzenesulfonyl)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]oxiran-2-yl]-2,2-dimethylpropan-1-one.

Molecular Properties

Compound Name1-[(2S,3R)-2-(benzenesulfonyl)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]oxiran-2-yl]-2,2-dimethylpropan-1-one
PubChem CID10341618
Molecular FormulaC20H32O5SSi
Molecular Weight412.62 g/mol
Exact Mass412.17
IUPAC Name1-[(2S,3R)-2-(benzenesulfonyl)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]oxiran-2-yl]-2,2-dimethylpropan-1-one
SMILESCC(C)(C)C(=O)[C@]1(S(=O)(=O)c2ccccc2)O[C@@H]1CO[Si](C)(C)C(C)(C)C
InChIInChI=1S/C20H32O5SSi/c1-18(2,3)17(21)20(26(22,23)15-12-10-9-11-13-15)16(25-20)14-24-27(7,8)19(4,5)6/h9-13,16H,14H2,1-8H3/t16-,20+/m1/s1
InChIKeyCSKVWLRLYKCXFJ-UZLBHIALSA-N
XLogP4.19
TPSA72.97 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.62
LogP ≤ 54.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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

1-[(2S,3R)-2-(benzenesulfonyl)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]oxiran-2-yl]ethanone
CID 10248611
1-[(2R,3S)-2-(benzenesulfonyl)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]oxiran-2-yl]ethanone
CID 101635171
1-[(2R,3S)-2-(benzenesulfonyl)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]oxiran-2-yl]-2,2-dimethylpropan-1-one
CID 101635172

Frequently Asked Questions

What is the IUPAC name of 1-[(2S,3R)-2-(benzenesulfonyl)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]oxiran-2-yl]-2,2-dimethylpropan-1-one?
The IUPAC name of 1-[(2S,3R)-2-(benzenesulfonyl)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]oxiran-2-yl]-2,2-dimethylpropan-1-one (CID 10341618) is 1-[(2S,3R)-2-(benzenesulfonyl)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]oxiran-2-yl]-2,2-dimethylpropan-1-one.
What is the SMILES notation for 1-[(2S,3R)-2-(benzenesulfonyl)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]oxiran-2-yl]-2,2-dimethylpropan-1-one?
The canonical SMILES for 1-[(2S,3R)-2-(benzenesulfonyl)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]oxiran-2-yl]-2,2-dimethylpropan-1-one is CC(C)(C)C(=O)[C@]1(S(=O)(=O)c2ccccc2)O[C@@H]1CO[Si](C)(C)C(C)(C)C.
What is the InChIKey of 1-[(2S,3R)-2-(benzenesulfonyl)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]oxiran-2-yl]-2,2-dimethylpropan-1-one?
The InChIKey is CSKVWLRLYKCXFJ-UZLBHIALSA-N. The full InChI is InChI=1S/C20H32O5SSi/c1-18(2,3)17(21)20(26(22,23)15-12-10-9-11-13-15)16(25-20)14-24-27(7,8)19(4,5)6/h9-13,16H,14H2,1-8H3/t16-,20+/m1/s1.
What are the key properties of 1-[(2S,3R)-2-(benzenesulfonyl)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]oxiran-2-yl]-2,2-dimethylpropan-1-one?
1-[(2S,3R)-2-(benzenesulfonyl)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]oxiran-2-yl]-2,2-dimethylpropan-1-one has a molecular weight of 412.62 g/mol, XLogP of 4.19, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S,3R)-2-(benzenesulfonyl)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]oxiran-2-yl]-2,2-dimethylpropan-1-one is sourced from PubChem (CID 10341618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).