1-[(2R,3S)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]oxiran-2-yl]-3-methylbut-2-en-1-one

C14H26O3Si — CID 15666497

IUPAC1-[(2R,3S)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]oxiran-2-yl]-3-methylbut-2-en-1-one
SMILESCC(C)=CC(=O)[C@@H]1O[C@H]1CO[Si](C)(C)C(C)(C)C
InChIInChI=1S/C14H26O3Si/c1-10(2)8-11(15)13-12(17-13)9-16-18(6,7)14(3,4)5/h8,12-13H,9H2,1-7H3/t12-,13-/m0/s1
InChIKeyGMJSBEXADPDKKD-STQMWFEESA-N
MW270.44 g/mol
LogP3.31
Rot. Bonds5

About 1-[(2R,3S)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]oxiran-2-yl]-3-methylbut-2-en-1-one

1-[(2R,3S)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]oxiran-2-yl]-3-methylbut-2-en-1-one (PubChem CID 15666497) has the molecular formula C14H26O3Si and a molecular weight of 270.44 g/mol. Its IUPAC name is 1-[(2R,3S)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]oxiran-2-yl]-3-methylbut-2-en-1-one.

Molecular Properties

Compound Name1-[(2R,3S)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]oxiran-2-yl]-3-methylbut-2-en-1-one
PubChem CID15666497
Molecular FormulaC14H26O3Si
Molecular Weight270.44 g/mol
Exact Mass270.17
IUPAC Name1-[(2R,3S)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]oxiran-2-yl]-3-methylbut-2-en-1-one
SMILESCC(C)=CC(=O)[C@@H]1O[C@H]1CO[Si](C)(C)C(C)(C)C
InChIInChI=1S/C14H26O3Si/c1-10(2)8-11(15)13-12(17-13)9-16-18(6,7)14(3,4)5/h8,12-13H,9H2,1-7H3/t12-,13-/m0/s1
InChIKeyGMJSBEXADPDKKD-STQMWFEESA-N
XLogP3.31
TPSA38.83 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.44
LogP ≤ 53.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Related Compounds

(1S,5R,6R)-5-[tert-butyl(dimethyl)silyl]oxy-7-oxabicyclo[4.1.0]hept-3-en-2-one
CID 10890036
(1R,5S,6S)-5-[tert-butyl(dimethyl)silyl]oxy-3-methyl-7-oxabicyclo[4.1.0]hept-3-en-2-one
CID 11118626
5-[Tert-butyl(dimethyl)silyl]oxy-7-oxabicyclo[4.1.0]hept-3-en-2-one
CID 85186403
(1R,5S,6S)-5-[tert-butyl(dimethyl)silyl]oxy-7-oxabicyclo[4.1.0]hept-3-en-2-one
CID 10562047
(1S,5R,6R)-5-triethylsilyloxy-7-oxabicyclo[4.1.0]hept-3-en-2-one
CID 11470498
(1S,5S,6R)-5-[tert-butyl(dimethyl)silyl]oxy-4-methyl-7-oxabicyclo[4.1.0]hept-3-en-2-one
CID 15432885
(1R,5R,6S)-5-[tert-butyl(dimethyl)silyl]oxy-3-methyl-7-oxabicyclo[4.1.0]hept-3-en-2-one
CID 56601255
(1S,5S,6R)-5-triethylsilyloxy-7-oxabicyclo[4.1.0]hept-3-en-2-one
CID 101175783
(1S,5S,6R)-5-[tert-butyl(dimethyl)silyl]oxy-7-oxabicyclo[4.1.0]hept-3-en-2-one
CID 101175784

Frequently Asked Questions

What is the IUPAC name of 1-[(2R,3S)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]oxiran-2-yl]-3-methylbut-2-en-1-one?
The IUPAC name of 1-[(2R,3S)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]oxiran-2-yl]-3-methylbut-2-en-1-one (CID 15666497) is 1-[(2R,3S)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]oxiran-2-yl]-3-methylbut-2-en-1-one.
What is the SMILES notation for 1-[(2R,3S)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]oxiran-2-yl]-3-methylbut-2-en-1-one?
The canonical SMILES for 1-[(2R,3S)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]oxiran-2-yl]-3-methylbut-2-en-1-one is CC(C)=CC(=O)[C@@H]1O[C@H]1CO[Si](C)(C)C(C)(C)C.
What is the InChIKey of 1-[(2R,3S)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]oxiran-2-yl]-3-methylbut-2-en-1-one?
The InChIKey is GMJSBEXADPDKKD-STQMWFEESA-N. The full InChI is InChI=1S/C14H26O3Si/c1-10(2)8-11(15)13-12(17-13)9-16-18(6,7)14(3,4)5/h8,12-13H,9H2,1-7H3/t12-,13-/m0/s1.
What are the key properties of 1-[(2R,3S)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]oxiran-2-yl]-3-methylbut-2-en-1-one?
1-[(2R,3S)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]oxiran-2-yl]-3-methylbut-2-en-1-one has a molecular weight of 270.44 g/mol, XLogP of 3.31, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2R,3S)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]oxiran-2-yl]-3-methylbut-2-en-1-one is sourced from PubChem (CID 15666497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).