1-[(4R,5S)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]prop-2-en-1-one

C15H28O4Si — CID 59051426

IUPAC1-[(4R,5S)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]prop-2-en-1-one
SMILESC=CC(=O)[C@@H]1OC(C)(C)O[C@H]1CO[Si](C)(C)C(C)(C)C
InChIInChI=1S/C15H28O4Si/c1-9-11(16)13-12(18-15(5,6)19-13)10-17-20(7,8)14(2,3)4/h9,12-13H,1,10H2,2-8H3/t12-,13-/m0/s1
InChIKeyONISWAGWLRIOIW-STQMWFEESA-N
MW300.47 g/mol
LogP3.28
Rot. Bonds5

About 1-[(4R,5S)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]prop-2-en-1-one

1-[(4R,5S)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]prop-2-en-1-one (PubChem CID 59051426) has the molecular formula C15H28O4Si and a molecular weight of 300.47 g/mol. Its IUPAC name is 1-[(4R,5S)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]prop-2-en-1-one.

Molecular Properties

Compound Name1-[(4R,5S)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]prop-2-en-1-one
PubChem CID59051426
Molecular FormulaC15H28O4Si
Molecular Weight300.47 g/mol
Exact Mass300.18
IUPAC Name1-[(4R,5S)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]prop-2-en-1-one
SMILESC=CC(=O)[C@@H]1OC(C)(C)O[C@H]1CO[Si](C)(C)C(C)(C)C
InChIInChI=1S/C15H28O4Si/c1-9-11(16)13-12(18-15(5,6)19-13)10-17-20(7,8)14(2,3)4/h9,12-13H,1,10H2,2-8H3/t12-,13-/m0/s1
InChIKeyONISWAGWLRIOIW-STQMWFEESA-N
XLogP3.28
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.47
LogP ≤ 53.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[(2R,3S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-oxo-2,3-dihydropyran-3-yl] acetate
CID 9972032
2-[tert-butyl(dimethyl)silyl]oxy-1-[(4S,5S)-5-ethenyl-2,2-dimethyl-1,3-dioxolan-4-yl]ethanone
CID 11174096
(3aR,7S,7aS)-7-[tert-butyl(dimethyl)silyl]oxy-2,2-dimethyl-7,7a-dihydro-3aH-1,3-benzodioxol-4-one
CID 14679840
(3aS,7R,7aR)-7-[tert-butyl(dimethyl)silyl]oxy-2,2-dimethyl-7,7a-dihydro-3aH-1,3-benzodioxol-4-one
CID 10913556
2-[Tert-butyl(dimethyl)silyl]oxy-1-(5-ethenyl-2,2-dimethyl-1,3-dioxolan-4-yl)ethanone
CID 67043399
1-[(4S,5R)-5-[1-[tert-butyl(dimethyl)silyl]oxyprop-2-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]propan-1-one
CID 161509452
(3aR,7R,7aS)-7-[tert-butyl(dimethyl)silyl]oxy-2,2-dimethyl-7,7a-dihydro-3aH-1,3-benzodioxol-4-one
CID 10447431
[(2R,3R)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-oxo-2,3-dihydropyran-3-yl] acetate
CID 11033926
(1R)-1-[tert-butyl(dimethyl)silyl]oxy-1-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]but-3-en-2-one
CID 15637441
2-[tert-butyl(dimethyl)silyl]oxy-1-[(4R,5R)-5-ethenyl-2,2-dimethyl-1,3-dioxolan-4-yl]ethanone
CID 53359687

Frequently Asked Questions

What is the IUPAC name of 1-[(4R,5S)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]prop-2-en-1-one?
The IUPAC name of 1-[(4R,5S)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]prop-2-en-1-one (CID 59051426) is 1-[(4R,5S)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]prop-2-en-1-one.
What is the SMILES notation for 1-[(4R,5S)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]prop-2-en-1-one?
The canonical SMILES for 1-[(4R,5S)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]prop-2-en-1-one is C=CC(=O)[C@@H]1OC(C)(C)O[C@H]1CO[Si](C)(C)C(C)(C)C.
What is the InChIKey of 1-[(4R,5S)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]prop-2-en-1-one?
The InChIKey is ONISWAGWLRIOIW-STQMWFEESA-N. The full InChI is InChI=1S/C15H28O4Si/c1-9-11(16)13-12(18-15(5,6)19-13)10-17-20(7,8)14(2,3)4/h9,12-13H,1,10H2,2-8H3/t12-,13-/m0/s1.
What are the key properties of 1-[(4R,5S)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]prop-2-en-1-one?
1-[(4R,5S)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]prop-2-en-1-one has a molecular weight of 300.47 g/mol, XLogP of 3.28, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4R,5S)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]prop-2-en-1-one is sourced from PubChem (CID 59051426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).