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

C16H24O4Si — CID 134929139

IUPAC[(2S,3S,6S)-3-acetyl-6-(1-trimethylsilylpropa-1,2-dienyl)-3,6-dihydro-2H-pyran-2-yl]methyl acetate
SMILESC=C=C([C@@H]1C=C[C@H](C(C)=O)[C@@H](COC(C)=O)O1)[Si](C)(C)C
InChIInChI=1S/C16H24O4Si/c1-7-16(21(4,5)6)14-9-8-13(11(2)17)15(20-14)10-19-12(3)18/h8-9,13-15H,1,10H2,2-6H3/t13-,14+,15-/m1/s1
InChIKeyFVGGIOGYZHBQGJ-QLFBSQMISA-N
MW308.45 g/mol
LogP2.67
Rot. Bonds5

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

[(2S,3S,6S)-3-acetyl-6-(1-trimethylsilylpropa-1,2-dienyl)-3,6-dihydro-2H-pyran-2-yl]methyl acetate (PubChem CID 134929139) has the molecular formula C16H24O4Si and a molecular weight of 308.45 g/mol. Its IUPAC name is [(2S,3S,6S)-3-acetyl-6-(1-trimethylsilylpropa-1,2-dienyl)-3,6-dihydro-2H-pyran-2-yl]methyl acetate.

Molecular Properties

Compound Name[(2S,3S,6S)-3-acetyl-6-(1-trimethylsilylpropa-1,2-dienyl)-3,6-dihydro-2H-pyran-2-yl]methyl acetate
PubChem CID134929139
Molecular FormulaC16H24O4Si
Molecular Weight308.45 g/mol
Exact Mass308.14
IUPAC Name[(2S,3S,6S)-3-acetyl-6-(1-trimethylsilylpropa-1,2-dienyl)-3,6-dihydro-2H-pyran-2-yl]methyl acetate
SMILESC=C=C([C@@H]1C=C[C@H](C(C)=O)[C@@H](COC(C)=O)O1)[Si](C)(C)C
InChIInChI=1S/C16H24O4Si/c1-7-16(21(4,5)6)14-9-8-13(11(2)17)15(20-14)10-19-12(3)18/h8-9,13-15H,1,10H2,2-6H3/t13-,14+,15-/m1/s1
InChIKeyFVGGIOGYZHBQGJ-QLFBSQMISA-N
XLogP2.67
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.45
LogP ≤ 52.67
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'}

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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,4R)-3-acetyl-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-3,4-dihydro-2H-pyran-4-yl] acetate
CID 134882602
ethyl 2-[[(2S,3S,6R)-3-acetyl-2-(acetyloxymethyl)-3,6-dihydro-2H-pyran-6-yl]methyl]prop-2-enoate
CID 134882603
methyl (1S,2R,5R)-2-acetyloxy-5-trimethylsilylcyclohex-3-ene-1-carboxylate
CID 134889758
ethyl 2-[[(2S,3S,6S)-3-acetyl-2-(acetyloxymethyl)-3,6-dihydro-2H-pyran-6-yl]methyl]prop-2-enoate
CID 134927847
[(2S,3S,6S)-3-acetyl-6-(3-trimethylsilylprop-1-ynyl)-3,6-dihydro-2H-pyran-2-yl]methyl acetate
CID 134928637
[(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-[3-[(3S,6R)-3-acetyloxy-3,6-dihydro-2H-pyran-6-yl]buta-1,3-dien-2-yl]-3,6-dihydro-2H-pyran-2-yl]methyl acetate
CID 134930928
[(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

Frequently Asked Questions

What is the IUPAC name of [(2S,3S,6S)-3-acetyl-6-(1-trimethylsilylpropa-1,2-dienyl)-3,6-dihydro-2H-pyran-2-yl]methyl acetate?
The IUPAC name of [(2S,3S,6S)-3-acetyl-6-(1-trimethylsilylpropa-1,2-dienyl)-3,6-dihydro-2H-pyran-2-yl]methyl acetate (CID 134929139) is [(2S,3S,6S)-3-acetyl-6-(1-trimethylsilylpropa-1,2-dienyl)-3,6-dihydro-2H-pyran-2-yl]methyl acetate.
What is the SMILES notation for [(2S,3S,6S)-3-acetyl-6-(1-trimethylsilylpropa-1,2-dienyl)-3,6-dihydro-2H-pyran-2-yl]methyl acetate?
The canonical SMILES for [(2S,3S,6S)-3-acetyl-6-(1-trimethylsilylpropa-1,2-dienyl)-3,6-dihydro-2H-pyran-2-yl]methyl acetate is C=C=C([C@@H]1C=C[C@H](C(C)=O)[C@@H](COC(C)=O)O1)[Si](C)(C)C.
What is the InChIKey of [(2S,3S,6S)-3-acetyl-6-(1-trimethylsilylpropa-1,2-dienyl)-3,6-dihydro-2H-pyran-2-yl]methyl acetate?
The InChIKey is FVGGIOGYZHBQGJ-QLFBSQMISA-N. The full InChI is InChI=1S/C16H24O4Si/c1-7-16(21(4,5)6)14-9-8-13(11(2)17)15(20-14)10-19-12(3)18/h8-9,13-15H,1,10H2,2-6H3/t13-,14+,15-/m1/s1.
What are the key properties of [(2S,3S,6S)-3-acetyl-6-(1-trimethylsilylpropa-1,2-dienyl)-3,6-dihydro-2H-pyran-2-yl]methyl acetate?
[(2S,3S,6S)-3-acetyl-6-(1-trimethylsilylpropa-1,2-dienyl)-3,6-dihydro-2H-pyran-2-yl]methyl acetate has a molecular weight of 308.45 g/mol, XLogP of 2.67, 5 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-(1-trimethylsilylpropa-1,2-dienyl)-3,6-dihydro-2H-pyran-2-yl]methyl acetate is sourced from PubChem (CID 134929139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).