[(2S,3S,6S)-3-acetyl-6-(3-trimethylsilylprop-1-ynyl)-3,6-dihydro-2H-pyran-2-yl]methyl acetate

C16H24O4Si — CID 134928637

IUPAC[(2S,3S,6S)-3-acetyl-6-(3-trimethylsilylprop-1-ynyl)-3,6-dihydro-2H-pyran-2-yl]methyl acetate
SMILESCC(=O)OC[C@H]1O[C@H](C#CC[Si](C)(C)C)C=C[C@@H]1C(C)=O
InChIInChI=1S/C16H24O4Si/c1-12(17)15-9-8-14(7-6-10-21(3,4)5)20-16(15)11-19-13(2)18/h8-9,14-16H,10-11H2,1-5H3/t14-,15-,16-/m1/s1
InChIKeyGTOMKULFLIYQMD-BZUAXINKSA-N
MW308.45 g/mol
LogP2.42
Rot. Bonds4

About [(2S,3S,6S)-3-acetyl-6-(3-trimethylsilylprop-1-ynyl)-3,6-dihydro-2H-pyran-2-yl]methyl acetate

[(2S,3S,6S)-3-acetyl-6-(3-trimethylsilylprop-1-ynyl)-3,6-dihydro-2H-pyran-2-yl]methyl acetate (PubChem CID 134928637) has the molecular formula C16H24O4Si and a molecular weight of 308.45 g/mol. Its IUPAC name is [(2S,3S,6S)-3-acetyl-6-(3-trimethylsilylprop-1-ynyl)-3,6-dihydro-2H-pyran-2-yl]methyl acetate.

Molecular Properties

Compound Name[(2S,3S,6S)-3-acetyl-6-(3-trimethylsilylprop-1-ynyl)-3,6-dihydro-2H-pyran-2-yl]methyl acetate
PubChem CID134928637
Molecular FormulaC16H24O4Si
Molecular Weight308.45 g/mol
Exact Mass308.14
IUPAC Name[(2S,3S,6S)-3-acetyl-6-(3-trimethylsilylprop-1-ynyl)-3,6-dihydro-2H-pyran-2-yl]methyl acetate
SMILESCC(=O)OC[C@H]1O[C@H](C#CC[Si](C)(C)C)C=C[C@@H]1C(C)=O
InChIInChI=1S/C16H24O4Si/c1-12(17)15-9-8-14(7-6-10-21(3,4)5)20-16(15)11-19-13(2)18/h8-9,14-16H,10-11H2,1-5H3/t14-,15-,16-/m1/s1
InChIKeyGTOMKULFLIYQMD-BZUAXINKSA-N
XLogP2.42
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.45
LogP ≤ 52.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[(2S,3S,6R)-3-acetyl-6-prop-2-enyl-3,6-dihydro-2H-pyran-2-yl]methyl acetate
CID 134882491
[(2S,3S,6S)-3-acetyl-6-[3-tri(propan-2-yl)silylprop-1-ynyl]-3,6-dihydro-2H-pyran-2-yl]methyl acetate
CID 134928638
[(2S,3R,6S)-3-acetyl-6-prop-2-enyl-3,6-dihydro-2H-pyran-2-yl]methyl acetate
CID 134928855
[(2R,3R,6S)-3-acetyl-6-prop-2-enyl-3,6-dihydro-2H-pyran-2-yl]methyl acetate
CID 134928856
[(2S,3S,6S)-3-acetyl-6-(1-trimethylsilylpropa-1,2-dienyl)-3,6-dihydro-2H-pyran-2-yl]methyl acetate
CID 134929139
[(2R,3R,6R)-3-acetyl-6-prop-2-enyl-3,6-dihydro-2H-pyran-2-yl]methyl acetate
CID 134995492
[(2S,3R,6R)-3-acetyl-6-prop-2-enyl-3,6-dihydro-2H-pyran-2-yl]methyl acetate
CID 134995705
6-[(2R,3S,6S)-3-acetyloxy-6-(2-trimethylsilylethynyl)-3,6-dihydro-2H-pyran-2-yl]hex-5-ynyl acetate
CID 100964169
tert-butyl 2-[(2R,3R,6S)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-methyl-3,6-dihydro-2H-pyran-3-yl]acetate
CID 161666348

Frequently Asked Questions

What is the IUPAC name of [(2S,3S,6S)-3-acetyl-6-(3-trimethylsilylprop-1-ynyl)-3,6-dihydro-2H-pyran-2-yl]methyl acetate?
The IUPAC name of [(2S,3S,6S)-3-acetyl-6-(3-trimethylsilylprop-1-ynyl)-3,6-dihydro-2H-pyran-2-yl]methyl acetate (CID 134928637) is [(2S,3S,6S)-3-acetyl-6-(3-trimethylsilylprop-1-ynyl)-3,6-dihydro-2H-pyran-2-yl]methyl acetate.
What is the SMILES notation for [(2S,3S,6S)-3-acetyl-6-(3-trimethylsilylprop-1-ynyl)-3,6-dihydro-2H-pyran-2-yl]methyl acetate?
The canonical SMILES for [(2S,3S,6S)-3-acetyl-6-(3-trimethylsilylprop-1-ynyl)-3,6-dihydro-2H-pyran-2-yl]methyl acetate is CC(=O)OC[C@H]1O[C@H](C#CC[Si](C)(C)C)C=C[C@@H]1C(C)=O.
What is the InChIKey of [(2S,3S,6S)-3-acetyl-6-(3-trimethylsilylprop-1-ynyl)-3,6-dihydro-2H-pyran-2-yl]methyl acetate?
The InChIKey is GTOMKULFLIYQMD-BZUAXINKSA-N. The full InChI is InChI=1S/C16H24O4Si/c1-12(17)15-9-8-14(7-6-10-21(3,4)5)20-16(15)11-19-13(2)18/h8-9,14-16H,10-11H2,1-5H3/t14-,15-,16-/m1/s1.
What are the key properties of [(2S,3S,6S)-3-acetyl-6-(3-trimethylsilylprop-1-ynyl)-3,6-dihydro-2H-pyran-2-yl]methyl acetate?
[(2S,3S,6S)-3-acetyl-6-(3-trimethylsilylprop-1-ynyl)-3,6-dihydro-2H-pyran-2-yl]methyl acetate has a molecular weight of 308.45 g/mol, XLogP of 2.42, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3S,6S)-3-acetyl-6-(3-trimethylsilylprop-1-ynyl)-3,6-dihydro-2H-pyran-2-yl]methyl acetate is sourced from PubChem (CID 134928637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).