tert-butyl (E,5S,6S)-5-[tert-butyl(dimethyl)silyl]oxy-6-methyl-7-oxohept-2-enoate

C18H34O4Si — CID 15384703

IUPACtert-butyl (E,5S,6S)-5-[tert-butyl(dimethyl)silyl]oxy-6-methyl-7-oxohept-2-enoate
SMILESCC(C=O)[C@H](C/C=C/C(=O)OC(C)(C)C)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C18H34O4Si/c1-14(13-19)15(22-23(8,9)18(5,6)7)11-10-12-16(20)21-17(2,3)4/h10,12-15H,11H2,1-9H3/b12-10+/t14?,15-/m0/s1
InChIKeyJDAOCPXLUDAWFB-UWDYDHIGSA-N
MW342.55 g/mol
LogP4.50
Rot. Bonds7

About tert-butyl (E,5S,6S)-5-[tert-butyl(dimethyl)silyl]oxy-6-methyl-7-oxohept-2-enoate

tert-butyl (E,5S,6S)-5-[tert-butyl(dimethyl)silyl]oxy-6-methyl-7-oxohept-2-enoate (PubChem CID 15384703) has the molecular formula C18H34O4Si and a molecular weight of 342.55 g/mol. Its IUPAC name is tert-butyl (E,5S,6S)-5-[tert-butyl(dimethyl)silyl]oxy-6-methyl-7-oxohept-2-enoate.

Molecular Properties

Compound Nametert-butyl (E,5S,6S)-5-[tert-butyl(dimethyl)silyl]oxy-6-methyl-7-oxohept-2-enoate
PubChem CID15384703
Molecular FormulaC18H34O4Si
Molecular Weight342.55 g/mol
Exact Mass342.22
IUPAC Nametert-butyl (E,5S,6S)-5-[tert-butyl(dimethyl)silyl]oxy-6-methyl-7-oxohept-2-enoate
SMILESCC(C=O)[C@H](C/C=C/C(=O)OC(C)(C)C)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C18H34O4Si/c1-14(13-19)15(22-23(8,9)18(5,6)7)11-10-12-16(20)21-17(2,3)4/h10,12-15H,11H2,1-9H3/b12-10+/t14?,15-/m0/s1
InChIKeyJDAOCPXLUDAWFB-UWDYDHIGSA-N
XLogP4.50
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.55
LogP ≤ 54.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

ethyl (E,4R,5R)-5-[tert-butyl(dimethyl)silyl]oxy-4-methylhept-2-enoate
CID 11403840
methyl (E)-5-[tert-butyl(dimethyl)silyl]oxy-4,6-dimethylhept-2-enoate
CID 14379849
(2S)-2-[(2R)-6-oxo-5-[tri(propan-2-yl)silyloxymethyl]-2,3-dihydropyran-2-yl]propanal
CID 44254821
ethyl (E,4R,5R)-5-[tert-butyl(dimethyl)silyl]oxy-4,6-dimethylhept-2-enoate
CID 101211264
(E,3R,4R)-4-methyl-6-(6-oxo-2,3-dihydropyran-2-yl)-3,4-bis(triethylsilyloxy)hex-5-enal
CID 134832154
ethyl (2E,4E,6R,7R)-7-[tert-butyl(dimethyl)silyl]oxy-4,6-dimethyl-9-oxodeca-2,4-dienoate
CID 139252199
ethyl (4E,6E,8S,9S)-9-[tert-butyl(dimethyl)silyl]oxy-6,8-dimethyl-11-oxoundeca-2,4,6-trienoate
CID 57788298
[(E,2S)-6-[(2-methylpropan-2-yl)oxy]-6-oxohex-4-en-2-yl] (E,5S)-5-[(3S)-3-[tert-butyl(dimethyl)silyl]oxybutanoyl]oxyhex-2-enoate
CID 58599701
[6-[(2-Methylpropan-2-yl)oxy]-6-oxohex-4-en-2-yl] 5-[3-[tert-butyl(dimethyl)silyl]oxybutanoyloxy]hex-2-enoate
CID 72967965
(E,5S,6R)-5-[tert-butyl(dimethyl)silyl]oxy-6-methyl-7-oxohept-2-enoic acid
CID 88195019
[(2S)-6-[(2-methylpropan-2-yl)oxy]-6-oxohex-4-en-2-yl] (5S)-5-[(3S)-3-[tert-butyl(dimethyl)silyl]oxybutanoyl]oxyhex-2-enoate
CID 91046523
ethyl (8S,9S)-9-[tert-butyl(dimethyl)silyl]oxy-6,8-dimethyl-11-oxoundeca-2,4,6-trienoate
CID 91241902

Frequently Asked Questions

What is the IUPAC name of tert-butyl (E,5S,6S)-5-[tert-butyl(dimethyl)silyl]oxy-6-methyl-7-oxohept-2-enoate?
The IUPAC name of tert-butyl (E,5S,6S)-5-[tert-butyl(dimethyl)silyl]oxy-6-methyl-7-oxohept-2-enoate (CID 15384703) is tert-butyl (E,5S,6S)-5-[tert-butyl(dimethyl)silyl]oxy-6-methyl-7-oxohept-2-enoate.
What is the SMILES notation for tert-butyl (E,5S,6S)-5-[tert-butyl(dimethyl)silyl]oxy-6-methyl-7-oxohept-2-enoate?
The canonical SMILES for tert-butyl (E,5S,6S)-5-[tert-butyl(dimethyl)silyl]oxy-6-methyl-7-oxohept-2-enoate is CC(C=O)[C@H](C/C=C/C(=O)OC(C)(C)C)O[Si](C)(C)C(C)(C)C.
What is the InChIKey of tert-butyl (E,5S,6S)-5-[tert-butyl(dimethyl)silyl]oxy-6-methyl-7-oxohept-2-enoate?
The InChIKey is JDAOCPXLUDAWFB-UWDYDHIGSA-N. The full InChI is InChI=1S/C18H34O4Si/c1-14(13-19)15(22-23(8,9)18(5,6)7)11-10-12-16(20)21-17(2,3)4/h10,12-15H,11H2,1-9H3/b12-10+/t14?,15-/m0/s1.
What are the key properties of tert-butyl (E,5S,6S)-5-[tert-butyl(dimethyl)silyl]oxy-6-methyl-7-oxohept-2-enoate?
tert-butyl (E,5S,6S)-5-[tert-butyl(dimethyl)silyl]oxy-6-methyl-7-oxohept-2-enoate has a molecular weight of 342.55 g/mol, XLogP of 4.50, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (E,5S,6S)-5-[tert-butyl(dimethyl)silyl]oxy-6-methyl-7-oxohept-2-enoate is sourced from PubChem (CID 15384703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).