1-[(4R,5R)-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2,5-trimethyl-1,3-oxazolidin-3-yl]-2-phenylsulfanylethanone

C21H35NO3SSi — CID 10873275

IUPAC1-[(4R,5R)-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2,5-trimethyl-1,3-oxazolidin-3-yl]-2-phenylsulfanylethanone
SMILESC[C@H]1OC(C)(C)N(C(=O)CSc2ccccc2)[C@@H]1CO[Si](C)(C)C(C)(C)C
InChIInChI=1S/C21H35NO3SSi/c1-16-18(14-24-27(7,8)20(2,3)4)22(21(5,6)25-16)19(23)15-26-17-12-10-9-11-13-17/h9-13,16,18H,14-15H2,1-8H3/t16-,18-/m1/s1
InChIKeyREQQWNHJZNMECV-SJLPKXTDSA-N
MW409.67 g/mol
LogP5.15
Rot. Bonds6

About 1-[(4R,5R)-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2,5-trimethyl-1,3-oxazolidin-3-yl]-2-phenylsulfanylethanone

1-[(4R,5R)-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2,5-trimethyl-1,3-oxazolidin-3-yl]-2-phenylsulfanylethanone (PubChem CID 10873275) has the molecular formula C21H35NO3SSi and a molecular weight of 409.67 g/mol. Its IUPAC name is 1-[(4R,5R)-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2,5-trimethyl-1,3-oxazolidin-3-yl]-2-phenylsulfanylethanone.

Molecular Properties

Compound Name1-[(4R,5R)-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2,5-trimethyl-1,3-oxazolidin-3-yl]-2-phenylsulfanylethanone
PubChem CID10873275
Molecular FormulaC21H35NO3SSi
Molecular Weight409.67 g/mol
Exact Mass409.21
IUPAC Name1-[(4R,5R)-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2,5-trimethyl-1,3-oxazolidin-3-yl]-2-phenylsulfanylethanone
SMILESC[C@H]1OC(C)(C)N(C(=O)CSc2ccccc2)[C@@H]1CO[Si](C)(C)C(C)(C)C
InChIInChI=1S/C21H35NO3SSi/c1-16-18(14-24-27(7,8)20(2,3)4)22(21(5,6)25-16)19(23)15-26-17-12-10-9-11-13-17/h9-13,16,18H,14-15H2,1-8H3/t16-,18-/m1/s1
InChIKeyREQQWNHJZNMECV-SJLPKXTDSA-N
XLogP5.15
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500409.67
LogP ≤ 55.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Launch Full Analysis

Related Compounds

tert-butyl-dimethyl-(2-phenylsulfanylethoxy)silane
CID 11346217
1-[tert-butyl(dimethyl)silyl]oxy-1-phenyl-3-phenylsulfanylpropan-2-one
CID 138977697
[(2R,3R)-1-benzyl-3-(trifluoromethyl)aziridin-2-yl]methoxy-tert-butyl-dimethylsilane
CID 23243951
tert-butyl-dimethyl-[[(2S,3R)-1-methyl-3-phenylaziridin-2-yl]methoxy]silane
CID 11471425
1-(2,6-dimethylpiperazin-1-yl)-2-phenylsulfanylethanone
CID 63909611
[(2R,3S)-1-benzyl-3-ethylaziridin-2-yl]methoxy-tert-butyl-dimethylsilane
CID 12030475
[(2R,3S)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-1-phenylmethoxyaziridin-2-yl]methyl acetate
CID 101002260
3-[(2R,3S)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-methyloxiran-2-yl]-1-phenylprop-2-yn-1-ol
CID 101213440
(S)-[(4S,5R)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-phenylmethanol
CID 101493912
tert-butyl-[[(2S,5R)-3,5-dimethyl-5-phenyl-2H-furan-2-yl]methoxy]-dimethylsilane
CID 134944366
(2R,4R,5S,6S)-5-[tert-butyl(dimethyl)silyl]oxy-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-8-hydroxy-10-(phenylsulfanylmethyl)-3-oxa-1,12-diazatricyclo[7.4.0.02,6]tridecane-11,13-dione
CID 102361231
tert-butyl (2R,3R)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-[tert-butyl(diphenyl)silyl]oxy-4-oxoazetidine-1-carboxylate
CID 11421732

Frequently Asked Questions

What is the IUPAC name of 1-[(4R,5R)-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2,5-trimethyl-1,3-oxazolidin-3-yl]-2-phenylsulfanylethanone?
The IUPAC name of 1-[(4R,5R)-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2,5-trimethyl-1,3-oxazolidin-3-yl]-2-phenylsulfanylethanone (CID 10873275) is 1-[(4R,5R)-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2,5-trimethyl-1,3-oxazolidin-3-yl]-2-phenylsulfanylethanone.
What is the SMILES notation for 1-[(4R,5R)-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2,5-trimethyl-1,3-oxazolidin-3-yl]-2-phenylsulfanylethanone?
The canonical SMILES for 1-[(4R,5R)-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2,5-trimethyl-1,3-oxazolidin-3-yl]-2-phenylsulfanylethanone is C[C@H]1OC(C)(C)N(C(=O)CSc2ccccc2)[C@@H]1CO[Si](C)(C)C(C)(C)C.
What is the InChIKey of 1-[(4R,5R)-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2,5-trimethyl-1,3-oxazolidin-3-yl]-2-phenylsulfanylethanone?
The InChIKey is REQQWNHJZNMECV-SJLPKXTDSA-N. The full InChI is InChI=1S/C21H35NO3SSi/c1-16-18(14-24-27(7,8)20(2,3)4)22(21(5,6)25-16)19(23)15-26-17-12-10-9-11-13-17/h9-13,16,18H,14-15H2,1-8H3/t16-,18-/m1/s1.
What are the key properties of 1-[(4R,5R)-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2,5-trimethyl-1,3-oxazolidin-3-yl]-2-phenylsulfanylethanone?
1-[(4R,5R)-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2,5-trimethyl-1,3-oxazolidin-3-yl]-2-phenylsulfanylethanone has a molecular weight of 409.67 g/mol, XLogP of 5.15, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4R,5R)-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2,5-trimethyl-1,3-oxazolidin-3-yl]-2-phenylsulfanylethanone is sourced from PubChem (CID 10873275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).