(5S)-2-[tert-butyl(dimethyl)silyl]oxy-5-phenyl-3-[(2S)-1-phenylbut-3-en-2-yl]-2-(phenylselanylmethyl)-1,3-oxazolidin-4-one

C32H39NO3SeSi — CID 12033109

IUPAC(5S)-2-[tert-butyl(dimethyl)silyl]oxy-5-phenyl-3-[(2S)-1-phenylbut-3-en-2-yl]-2-(phenylselanylmethyl)-1,3-oxazolidin-4-one
SMILESC=C[C@H](Cc1ccccc1)N1C(=O)[C@H](c2ccccc2)OC1(C[Se]c1ccccc1)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C32H39NO3SeSi/c1-7-27(23-25-17-11-8-12-18-25)33-30(34)29(26-19-13-9-14-20-26)35-32(33,36-38(5,6)31(2,3)4)24-37-28-21-15-10-16-22-28/h7-22,27,29H,1,23-24H2,2-6H3/t27-,29+,32?/m1/s1
InChIKeyVJGUQMPPLPXOTE-DJIBURDWSA-N
MW592.71 g/mol
LogP6.51
Rot. Bonds10

About (5S)-2-[tert-butyl(dimethyl)silyl]oxy-5-phenyl-3-[(2S)-1-phenylbut-3-en-2-yl]-2-(phenylselanylmethyl)-1,3-oxazolidin-4-one

(5S)-2-[tert-butyl(dimethyl)silyl]oxy-5-phenyl-3-[(2S)-1-phenylbut-3-en-2-yl]-2-(phenylselanylmethyl)-1,3-oxazolidin-4-one (PubChem CID 12033109) has the molecular formula C32H39NO3SeSi and a molecular weight of 592.71 g/mol. Its IUPAC name is (5S)-2-[tert-butyl(dimethyl)silyl]oxy-5-phenyl-3-[(2S)-1-phenylbut-3-en-2-yl]-2-(phenylselanylmethyl)-1,3-oxazolidin-4-one.

Molecular Properties

Compound Name(5S)-2-[tert-butyl(dimethyl)silyl]oxy-5-phenyl-3-[(2S)-1-phenylbut-3-en-2-yl]-2-(phenylselanylmethyl)-1,3-oxazolidin-4-one
PubChem CID12033109
Molecular FormulaC32H39NO3SeSi
Molecular Weight592.71 g/mol
Exact Mass593.19
IUPAC Name(5S)-2-[tert-butyl(dimethyl)silyl]oxy-5-phenyl-3-[(2S)-1-phenylbut-3-en-2-yl]-2-(phenylselanylmethyl)-1,3-oxazolidin-4-one
SMILESC=C[C@H](Cc1ccccc1)N1C(=O)[C@H](c2ccccc2)OC1(C[Se]c1ccccc1)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C32H39NO3SeSi/c1-7-27(23-25-17-11-8-12-18-25)33-30(34)29(26-19-13-9-14-20-26)35-32(33,36-38(5,6)31(2,3)4)24-37-28-21-15-10-16-22-28/h7-22,27,29H,1,23-24H2,2-6H3/t27-,29+,32?/m1/s1
InChIKeyVJGUQMPPLPXOTE-DJIBURDWSA-N
XLogP6.51
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500592.71
LogP ≤ 56.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(E,2S,3R)-1-[(2S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]pyrrolidin-1-yl]-6-[tert-butyl(diphenyl)silyl]oxy-3-(methoxymethoxymethyl)-2-phenylmethoxyhex-4-en-1-one
CID 11445588
benzyl [(1R)-2-oxo-2-[(4R)-2-oxo-4-propan-2-yl-1,3-oxazolidin-3-yl]-1-phenylethyl] carbonate
CID 13662516
benzyl [(1S)-2-oxo-2-[(4R)-2-oxo-4-propan-2-yl-1,3-oxazolidin-3-yl]-1-phenylethyl] carbonate
CID 13662517
(4S)-3-[(2S)-2-(methoxymethoxy)-2-phenylacetyl]-5,5-diphenyl-4-propan-2-yl-1,3-oxazolidin-2-one
CID 15893991
(2S,5S,6R)-5-benzyl-7a-[tert-butyl(dimethyl)silyl]oxy-6-methyl-2-phenyl-6,7-dihydro-5H-pyrrolo[2,1-b][1,3]oxazol-3-one
CID 101258429
(2R,5R)-3-benzyl-2,5-diphenyl-1,3-oxazolidin-4-one
CID 639218
(4S,5S)-3-(2-methoxy-2-phenylacetyl)-4-methyl-5-phenyl-1,3-oxazolidin-2-one
CID 67746268
5-Phenyl-2-(2-phenylethenyl)-3-phenylmethoxy-1,3-oxazolidin-4-one
CID 141466748
(4S)-4-benzyl-3-[(2S,3R,4E,7R,8Z)-7-[tert-butyl(dimethyl)silyl]oxy-3-[tert-butyl(diphenyl)silyl]oxy-4,8-dimethyl-2-phenylmethoxydeca-4,8-dienoyl]-1,3-oxazolidin-2-one
CID 144993704
4-benzyl-3-[(2S,3R,7R)-7-[tert-butyl(dimethyl)silyl]oxy-3-[tert-butyl(diphenyl)silyl]oxy-4,8-dimethyl-2-phenylmethoxydeca-4,8-dienoyl]-1,3-oxazolidin-2-one
CID 173618565
(4S)-4-benzyl-3-[(2S,3R,7R)-7-[tert-butyl(dimethyl)silyl]oxy-3-[tert-butyl(diphenyl)silyl]oxy-4,8-dimethyl-2-phenylmethoxydeca-4,8-dienoyl]-1,3-oxazolidin-2-one
CID 173618566
(4S)-4-benzyl-3-[(2S,3R,4E,7R,8Z)-2-butoxy-7-[tert-butyl(dimethyl)silyl]oxy-3-[2-[hydroxy(diphenyl)silyl]-2-methylpropyl]-4,8-dimethyldeca-4,8-dienoyl]-1,3-oxazolidin-2-one
CID 173618861

Frequently Asked Questions

What is the IUPAC name of (5S)-2-[tert-butyl(dimethyl)silyl]oxy-5-phenyl-3-[(2S)-1-phenylbut-3-en-2-yl]-2-(phenylselanylmethyl)-1,3-oxazolidin-4-one?
The IUPAC name of (5S)-2-[tert-butyl(dimethyl)silyl]oxy-5-phenyl-3-[(2S)-1-phenylbut-3-en-2-yl]-2-(phenylselanylmethyl)-1,3-oxazolidin-4-one (CID 12033109) is (5S)-2-[tert-butyl(dimethyl)silyl]oxy-5-phenyl-3-[(2S)-1-phenylbut-3-en-2-yl]-2-(phenylselanylmethyl)-1,3-oxazolidin-4-one.
What is the SMILES notation for (5S)-2-[tert-butyl(dimethyl)silyl]oxy-5-phenyl-3-[(2S)-1-phenylbut-3-en-2-yl]-2-(phenylselanylmethyl)-1,3-oxazolidin-4-one?
The canonical SMILES for (5S)-2-[tert-butyl(dimethyl)silyl]oxy-5-phenyl-3-[(2S)-1-phenylbut-3-en-2-yl]-2-(phenylselanylmethyl)-1,3-oxazolidin-4-one is C=C[C@H](Cc1ccccc1)N1C(=O)[C@H](c2ccccc2)OC1(C[Se]c1ccccc1)O[Si](C)(C)C(C)(C)C.
What is the InChIKey of (5S)-2-[tert-butyl(dimethyl)silyl]oxy-5-phenyl-3-[(2S)-1-phenylbut-3-en-2-yl]-2-(phenylselanylmethyl)-1,3-oxazolidin-4-one?
The InChIKey is VJGUQMPPLPXOTE-DJIBURDWSA-N. The full InChI is InChI=1S/C32H39NO3SeSi/c1-7-27(23-25-17-11-8-12-18-25)33-30(34)29(26-19-13-9-14-20-26)35-32(33,36-38(5,6)31(2,3)4)24-37-28-21-15-10-16-22-28/h7-22,27,29H,1,23-24H2,2-6H3/t27-,29+,32?/m1/s1.
What are the key properties of (5S)-2-[tert-butyl(dimethyl)silyl]oxy-5-phenyl-3-[(2S)-1-phenylbut-3-en-2-yl]-2-(phenylselanylmethyl)-1,3-oxazolidin-4-one?
(5S)-2-[tert-butyl(dimethyl)silyl]oxy-5-phenyl-3-[(2S)-1-phenylbut-3-en-2-yl]-2-(phenylselanylmethyl)-1,3-oxazolidin-4-one has a molecular weight of 592.71 g/mol, XLogP of 6.51, 10 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-2-[tert-butyl(dimethyl)silyl]oxy-5-phenyl-3-[(2S)-1-phenylbut-3-en-2-yl]-2-(phenylselanylmethyl)-1,3-oxazolidin-4-one is sourced from PubChem (CID 12033109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).