(3S)-4-[tert-butyl(diphenyl)silyl]oxy-3-methylbut-1-en-1-one

C21H26O2Si — CID 87903767

IUPAC(3S)-4-[tert-butyl(diphenyl)silyl]oxy-3-methylbut-1-en-1-one
SMILESC[C@@H](C=C=O)CO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C
InChIInChI=1S/C21H26O2Si/c1-18(15-16-22)17-23-24(21(2,3)4,19-11-7-5-8-12-19)20-13-9-6-10-14-20/h5-15,18H,17H2,1-4H3/t18-/m0/s1
InChIKeyGBXSQCVGVBMZKT-SFHVURJKSA-N
MW338.52 g/mol
LogP3.59
Rot. Bonds6

About (3S)-4-[tert-butyl(diphenyl)silyl]oxy-3-methylbut-1-en-1-one

(3S)-4-[tert-butyl(diphenyl)silyl]oxy-3-methylbut-1-en-1-one (PubChem CID 87903767) has the molecular formula C21H26O2Si and a molecular weight of 338.52 g/mol. Its IUPAC name is (3S)-4-[tert-butyl(diphenyl)silyl]oxy-3-methylbut-1-en-1-one.

Molecular Properties

Compound Name(3S)-4-[tert-butyl(diphenyl)silyl]oxy-3-methylbut-1-en-1-one
PubChem CID87903767
Molecular FormulaC21H26O2Si
Molecular Weight338.52 g/mol
Exact Mass338.17
IUPAC Name(3S)-4-[tert-butyl(diphenyl)silyl]oxy-3-methylbut-1-en-1-one
SMILESC[C@@H](C=C=O)CO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C
InChIInChI=1S/C21H26O2Si/c1-18(15-16-22)17-23-24(21(2,3)4,19-11-7-5-8-12-19)20-13-9-6-10-14-20/h5-15,18H,17H2,1-4H3/t18-/m0/s1
InChIKeyGBXSQCVGVBMZKT-SFHVURJKSA-N
XLogP3.59
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.52
LogP ≤ 53.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl-diphenyl-[(Z,2R)-5,5,5-trifluoro-2-methylpent-3-enoxy]silane
CID 150355480
zinc;tert-butyl-[(2S)-2-methylpent-3-enoxy]-diphenylsilane;carbanide
CID 134886876
tert-butyl-(3-iodo-2-methylpropoxy)-diphenylsilane
CID 14262200
(2R)-3-[tert-butyl(diphenyl)silyl]oxy-2-methylpropan-1-ol
CID 11771817
4-[tert-butyl(diphenyl)silyl]oxy-3-methylbutanenitrile
CID 78163046
zinc;tert-butyl-[(2S)-2-methylpent-3-enoxy]-diphenylsilane;ethane
CID 134886533
[(Z)-4-bromo-4-fluoro-2-methylbut-3-enoxy]-tert-butyl-diphenylsilane
CID 23237174
[(Z,2S)-4-(bromomethyl)-2-methylhex-3-enoxy]-tert-butyl-diphenylsilane
CID 11374218
(2S,4R)-5-[tert-butyl(diphenyl)silyl]oxy-2-methylpentane-1,4-diol
CID 11783644
(Z,2S,6S)-7-[tert-butyl(diphenyl)silyl]oxy-2,4,6-trimethylhept-4-en-1-ol
CID 134980373
(2S)-3-[tert-butyl(diphenyl)silyl]oxy-2-hydroxypropanal
CID 11348036
2-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-methylbutanenitrile
CID 135070685

Frequently Asked Questions

What is the IUPAC name of (3S)-4-[tert-butyl(diphenyl)silyl]oxy-3-methylbut-1-en-1-one?
The IUPAC name of (3S)-4-[tert-butyl(diphenyl)silyl]oxy-3-methylbut-1-en-1-one (CID 87903767) is (3S)-4-[tert-butyl(diphenyl)silyl]oxy-3-methylbut-1-en-1-one.
What is the SMILES notation for (3S)-4-[tert-butyl(diphenyl)silyl]oxy-3-methylbut-1-en-1-one?
The canonical SMILES for (3S)-4-[tert-butyl(diphenyl)silyl]oxy-3-methylbut-1-en-1-one is C[C@@H](C=C=O)CO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C.
What is the InChIKey of (3S)-4-[tert-butyl(diphenyl)silyl]oxy-3-methylbut-1-en-1-one?
The InChIKey is GBXSQCVGVBMZKT-SFHVURJKSA-N. The full InChI is InChI=1S/C21H26O2Si/c1-18(15-16-22)17-23-24(21(2,3)4,19-11-7-5-8-12-19)20-13-9-6-10-14-20/h5-15,18H,17H2,1-4H3/t18-/m0/s1.
What are the key properties of (3S)-4-[tert-butyl(diphenyl)silyl]oxy-3-methylbut-1-en-1-one?
(3S)-4-[tert-butyl(diphenyl)silyl]oxy-3-methylbut-1-en-1-one has a molecular weight of 338.52 g/mol, XLogP of 3.59, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-4-[tert-butyl(diphenyl)silyl]oxy-3-methylbut-1-en-1-one is sourced from PubChem (CID 87903767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).