1-[(4R,5S,6S)-6-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-2,2,5-trimethyl-1,3-dioxan-4-yl]ethanone

C17H34O4Si — CID 11782491

IUPAC1-[(4R,5S,6S)-6-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-2,2,5-trimethyl-1,3-dioxan-4-yl]ethanone
SMILESCC(=O)[C@@H]1OC(C)(C)O[C@@H](CCO[Si](C)(C)C(C)(C)C)[C@@H]1C
InChIInChI=1S/C17H34O4Si/c1-12-14(10-11-19-22(8,9)16(3,4)5)20-17(6,7)21-15(12)13(2)18/h12,14-15H,10-11H2,1-9H3/t12-,14-,15+/m0/s1
InChIKeyNLSFPYIFQGNHOT-AEGPPILISA-N
MW330.54 g/mol
LogP4.14
Rot. Bonds5

About 1-[(4R,5S,6S)-6-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-2,2,5-trimethyl-1,3-dioxan-4-yl]ethanone

1-[(4R,5S,6S)-6-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-2,2,5-trimethyl-1,3-dioxan-4-yl]ethanone (PubChem CID 11782491) has the molecular formula C17H34O4Si and a molecular weight of 330.54 g/mol. Its IUPAC name is 1-[(4R,5S,6S)-6-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-2,2,5-trimethyl-1,3-dioxan-4-yl]ethanone.

Molecular Properties

Compound Name1-[(4R,5S,6S)-6-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-2,2,5-trimethyl-1,3-dioxan-4-yl]ethanone
PubChem CID11782491
Molecular FormulaC17H34O4Si
Molecular Weight330.54 g/mol
Exact Mass330.22
IUPAC Name1-[(4R,5S,6S)-6-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-2,2,5-trimethyl-1,3-dioxan-4-yl]ethanone
SMILESCC(=O)[C@@H]1OC(C)(C)O[C@@H](CCO[Si](C)(C)C(C)(C)C)[C@@H]1C
InChIInChI=1S/C17H34O4Si/c1-12-14(10-11-19-22(8,9)16(3,4)5)20-17(6,7)21-15(12)13(2)18/h12,14-15H,10-11H2,1-9H3/t12-,14-,15+/m0/s1
InChIKeyNLSFPYIFQGNHOT-AEGPPILISA-N
XLogP4.14
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.54
LogP ≤ 54.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[tert-butyl(dimethyl)silyl]oxy-1-[(2R,3S,6R)-3-methyl-6-[(2S)-1-(2-trimethylsilylethoxymethoxy)propan-2-yl]oxan-2-yl]ethanone
CID 10095810
(4R,6R)-4-[3-[tert-butyl(dimethyl)silyl]oxypropyl]-2,2,4,6-tetramethyl-1,3-dioxan-5-one
CID 21609042
1-[(2R,3S,6R)-3-methyl-6-[(2S)-1-(2-trimethylsilylethoxymethoxy)propan-2-yl]oxan-2-yl]propan-1-one
CID 10315510
1-[(2S,3R,4R,5S,6S,8R,9R,10R)-4,10-bis[[tert-butyl(dimethyl)silyl]oxy]-3,5,9-trimethyl-8-propan-2-yl-1,7-dioxaspiro[5.5]undecan-2-yl]ethanone
CID 11017019
(4S,6R,9R)-4-[tert-butyl(dimethyl)silyl]oxy-9-ethyl-1,7-dioxaspiro[5.5]undecan-3-one
CID 11727200
1-[(4R,5S,6S)-2,2-ditert-butyl-6-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-5-methyl-1,3,2-dioxasilinan-4-yl]ethanone
CID 44234869
(3S,4R,5R,6R)-6-[tert-butyl(dimethyl)silyl]oxy-7-[(4R,5R)-5-ethyl-2,2-dimethyl-1,3-dioxan-4-yl]-4-methoxy-3,5-dimethylheptanal
CID 102447026

Frequently Asked Questions

What is the IUPAC name of 1-[(4R,5S,6S)-6-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-2,2,5-trimethyl-1,3-dioxan-4-yl]ethanone?
The IUPAC name of 1-[(4R,5S,6S)-6-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-2,2,5-trimethyl-1,3-dioxan-4-yl]ethanone (CID 11782491) is 1-[(4R,5S,6S)-6-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-2,2,5-trimethyl-1,3-dioxan-4-yl]ethanone.
What is the SMILES notation for 1-[(4R,5S,6S)-6-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-2,2,5-trimethyl-1,3-dioxan-4-yl]ethanone?
The canonical SMILES for 1-[(4R,5S,6S)-6-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-2,2,5-trimethyl-1,3-dioxan-4-yl]ethanone is CC(=O)[C@@H]1OC(C)(C)O[C@@H](CCO[Si](C)(C)C(C)(C)C)[C@@H]1C.
What is the InChIKey of 1-[(4R,5S,6S)-6-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-2,2,5-trimethyl-1,3-dioxan-4-yl]ethanone?
The InChIKey is NLSFPYIFQGNHOT-AEGPPILISA-N. The full InChI is InChI=1S/C17H34O4Si/c1-12-14(10-11-19-22(8,9)16(3,4)5)20-17(6,7)21-15(12)13(2)18/h12,14-15H,10-11H2,1-9H3/t12-,14-,15+/m0/s1.
What are the key properties of 1-[(4R,5S,6S)-6-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-2,2,5-trimethyl-1,3-dioxan-4-yl]ethanone?
1-[(4R,5S,6S)-6-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-2,2,5-trimethyl-1,3-dioxan-4-yl]ethanone has a molecular weight of 330.54 g/mol, XLogP of 4.14, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4R,5S,6S)-6-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-2,2,5-trimethyl-1,3-dioxan-4-yl]ethanone is sourced from PubChem (CID 11782491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).