tert-butyl (4S)-4-[(E,1R)-1-acetyloxy-4-[tert-butyl(diphenyl)silyl]oxybut-2-enyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate;propan-2-one

C35H51NO7Si — CID 160697386

IUPACtert-butyl (4S)-4-[(E,1R)-1-acetyloxy-4-[tert-butyl(diphenyl)silyl]oxybut-2-enyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate;propan-2-one
SMILESCC(=O)O[C@H](/C=C/CO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C)[C@@H]1COC(C)(C)N1C(=O)OC(C)(C)C.CC(C)=O
InChIInChI=1S/C32H45NO6Si.C3H6O/c1-24(34)38-28(27-23-36-32(8,9)33(27)29(35)39-30(2,3)4)21-16-22-37-40(31(5,6)7,25-17-12-10-13-18-25)26-19-14-11-15-20-26;1-3(2)4/h10-21,27-28H,22-23H2,1-9H3;1-2H3/b21-16+;/t27-,28+;/m0./s1
InChIKeyRQEBNHUDYGIEAU-FYWUVSQDSA-N
MW625.88 g/mol
LogP6.02
Rot. Bonds8

About tert-butyl (4S)-4-[(E,1R)-1-acetyloxy-4-[tert-butyl(diphenyl)silyl]oxybut-2-enyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate;propan-2-one

tert-butyl (4S)-4-[(E,1R)-1-acetyloxy-4-[tert-butyl(diphenyl)silyl]oxybut-2-enyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate;propan-2-one (PubChem CID 160697386) has the molecular formula C35H51NO7Si and a molecular weight of 625.88 g/mol. Its IUPAC name is tert-butyl (4S)-4-[(E,1R)-1-acetyloxy-4-[tert-butyl(diphenyl)silyl]oxybut-2-enyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate;propan-2-one.

Molecular Properties

Compound Nametert-butyl (4S)-4-[(E,1R)-1-acetyloxy-4-[tert-butyl(diphenyl)silyl]oxybut-2-enyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate;propan-2-one
PubChem CID160697386
Molecular FormulaC35H51NO7Si
Molecular Weight625.88 g/mol
Exact Mass625.34
IUPAC Nametert-butyl (4S)-4-[(E,1R)-1-acetyloxy-4-[tert-butyl(diphenyl)silyl]oxybut-2-enyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate;propan-2-one
SMILESCC(=O)O[C@H](/C=C/CO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C)[C@@H]1COC(C)(C)N1C(=O)OC(C)(C)C.CC(C)=O
InChIInChI=1S/C32H45NO6Si.C3H6O/c1-24(34)38-28(27-23-36-32(8,9)33(27)29(35)39-30(2,3)4)21-16-22-37-40(31(5,6)7,25-17-12-10-13-18-25)26-19-14-11-15-20-26;1-3(2)4/h10-21,27-28H,22-23H2,1-9H3;1-2H3/b21-16+;/t27-,28+;/m0./s1
InChIKeyRQEBNHUDYGIEAU-FYWUVSQDSA-N
XLogP6.02
TPSA91.37 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500625.88
LogP ≤ 56.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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

tert-butyl (4R)-4-[2-[tert-butyl(diphenyl)silyl]ethyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
CID 10837991
tert-butyl (4S,5S)-4-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-formyl-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
CID 16116121
tert-butyl (4R,5S)-5-[(1S)-1-[(2R,3R,4E,6E,8E,10E,12S,14S,16Z,18E,20Z,22E)-12-[tert-butyl(diphenyl)silyl]oxy-14-methoxy-3,6,17,20-tetramethyl-24-oxo-1-oxacyclotetracosa-4,6,8,10,16,18,20,22-octaen-2-yl]ethyl]-2,2,4-trimethyl-1,3-oxazolidine-3-carboxylate
CID 24824417
tert-butyl N-[(2S,3S)-1-[tert-butyl(diphenyl)silyl]oxy-3-(methoxymethoxy)pent-4-en-2-yl]-N-prop-2-enylcarbamate
CID 134835663
tert-butyl (2S,3S)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-(methoxymethoxy)-3,6-dihydro-2H-pyridine-1-carboxylate
CID 134835664
tert-butyl (4S)-4-[(1S)-1-[tert-butyl(diphenyl)silyl]oxyprop-2-enyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
CID 134840091
tert-butyl (4S)-4-[(1R)-1-[tert-butyl(diphenyl)silyl]oxyprop-2-enyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
CID 134840127
tert-butyl (4R,5S)-4-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-(hydroxymethyl)-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
CID 11016561
(4S,5R)-4-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-[(E)-pentadec-1-enyl]-1,3-oxazolidin-2-one
CID 14776015
tert-butyl 4-[(E,1R)-1-[tert-butyl(diphenyl)silyl]oxyhexadec-2-enyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
CID 59866630
1-O-tert-butyl 5-O-methyl (3S)-3-[tert-butyl(diphenyl)silyl]oxy-4-methyl-2,3-dihydropyrrole-1,5-dicarboxylate
CID 68640757
(2S,4S)4-acetoxy-1-tert-butoxycarbonyl-2-tert-butyldiphenylsilyloxymethypyrrolidine
CID 69340895

Frequently Asked Questions

What is the IUPAC name of tert-butyl (4S)-4-[(E,1R)-1-acetyloxy-4-[tert-butyl(diphenyl)silyl]oxybut-2-enyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate;propan-2-one?
The IUPAC name of tert-butyl (4S)-4-[(E,1R)-1-acetyloxy-4-[tert-butyl(diphenyl)silyl]oxybut-2-enyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate;propan-2-one (CID 160697386) is tert-butyl (4S)-4-[(E,1R)-1-acetyloxy-4-[tert-butyl(diphenyl)silyl]oxybut-2-enyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate;propan-2-one.
What is the SMILES notation for tert-butyl (4S)-4-[(E,1R)-1-acetyloxy-4-[tert-butyl(diphenyl)silyl]oxybut-2-enyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate;propan-2-one?
The canonical SMILES for tert-butyl (4S)-4-[(E,1R)-1-acetyloxy-4-[tert-butyl(diphenyl)silyl]oxybut-2-enyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate;propan-2-one is CC(=O)O[C@H](/C=C/CO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C)[C@@H]1COC(C)(C)N1C(=O)OC(C)(C)C.CC(C)=O.
What is the InChIKey of tert-butyl (4S)-4-[(E,1R)-1-acetyloxy-4-[tert-butyl(diphenyl)silyl]oxybut-2-enyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate;propan-2-one?
The InChIKey is RQEBNHUDYGIEAU-FYWUVSQDSA-N. The full InChI is InChI=1S/C32H45NO6Si.C3H6O/c1-24(34)38-28(27-23-36-32(8,9)33(27)29(35)39-30(2,3)4)21-16-22-37-40(31(5,6)7,25-17-12-10-13-18-25)26-19-14-11-15-20-26;1-3(2)4/h10-21,27-28H,22-23H2,1-9H3;1-2H3/b21-16+;/t27-,28+;/m0./s1.
What are the key properties of tert-butyl (4S)-4-[(E,1R)-1-acetyloxy-4-[tert-butyl(diphenyl)silyl]oxybut-2-enyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate;propan-2-one?
tert-butyl (4S)-4-[(E,1R)-1-acetyloxy-4-[tert-butyl(diphenyl)silyl]oxybut-2-enyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate;propan-2-one has a molecular weight of 625.88 g/mol, XLogP of 6.02, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (4S)-4-[(E,1R)-1-acetyloxy-4-[tert-butyl(diphenyl)silyl]oxybut-2-enyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate;propan-2-one is sourced from PubChem (CID 160697386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).