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

C22H36O4Si — CID 134928638

IUPAC[(2S,3S,6S)-3-acetyl-6-[3-tri(propan-2-yl)silylprop-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)C(C)C)C=C[C@@H]1C(C)=O
InChIInChI=1S/C22H36O4Si/c1-15(2)27(16(3)4,17(5)6)13-9-10-20-11-12-21(18(7)23)22(26-20)14-25-19(8)24/h11-12,15-17,20-22H,13-14H2,1-8H3/t20-,21-,22-/m1/s1
InChIKeyHDXSVDFROVOUTE-YPAWHYETSA-N
MW392.61 g/mol
LogP4.76
Rot. Bonds7

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

[(2S,3S,6S)-3-acetyl-6-[3-tri(propan-2-yl)silylprop-1-ynyl]-3,6-dihydro-2H-pyran-2-yl]methyl acetate (PubChem CID 134928638) has the molecular formula C22H36O4Si and a molecular weight of 392.61 g/mol. Its IUPAC name is [(2S,3S,6S)-3-acetyl-6-[3-tri(propan-2-yl)silylprop-1-ynyl]-3,6-dihydro-2H-pyran-2-yl]methyl acetate.

Molecular Properties

Compound Name[(2S,3S,6S)-3-acetyl-6-[3-tri(propan-2-yl)silylprop-1-ynyl]-3,6-dihydro-2H-pyran-2-yl]methyl acetate
PubChem CID134928638
Molecular FormulaC22H36O4Si
Molecular Weight392.61 g/mol
Exact Mass392.24
IUPAC Name[(2S,3S,6S)-3-acetyl-6-[3-tri(propan-2-yl)silylprop-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)C(C)C)C=C[C@@H]1C(C)=O
InChIInChI=1S/C22H36O4Si/c1-15(2)27(16(3)4,17(5)6)13-9-10-20-11-12-21(18(7)23)22(26-20)14-25-19(8)24/h11-12,15-17,20-22H,13-14H2,1-8H3/t20-,21-,22-/m1/s1
InChIKeyHDXSVDFROVOUTE-YPAWHYETSA-N
XLogP4.76
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.61
LogP ≤ 54.76
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-trimethylsilylprop-1-ynyl)-3,6-dihydro-2H-pyran-2-yl]methyl acetate
CID 134928637
[(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
(2R)-4-methyl-2-[tri(propan-2-yl)silyloxymethyl]-5-[3-tri(propan-2-yl)silylprop-2-ynyl]-2,5-dihydropyran-6-one
CID 162404894
methyl (2R)-2-[(2R,3S,6S)-3-acetyloxy-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-3,6-dihydro-2H-pyran-6-yl]propanoate
CID 101224552
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-tri(propan-2-yl)silylprop-1-ynyl]-3,6-dihydro-2H-pyran-2-yl]methyl acetate?
The IUPAC name of [(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) is [(2S,3S,6S)-3-acetyl-6-[3-tri(propan-2-yl)silylprop-1-ynyl]-3,6-dihydro-2H-pyran-2-yl]methyl acetate.
What is the SMILES notation for [(2S,3S,6S)-3-acetyl-6-[3-tri(propan-2-yl)silylprop-1-ynyl]-3,6-dihydro-2H-pyran-2-yl]methyl acetate?
The canonical SMILES for [(2S,3S,6S)-3-acetyl-6-[3-tri(propan-2-yl)silylprop-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)C(C)C)C=C[C@@H]1C(C)=O.
What is the InChIKey of [(2S,3S,6S)-3-acetyl-6-[3-tri(propan-2-yl)silylprop-1-ynyl]-3,6-dihydro-2H-pyran-2-yl]methyl acetate?
The InChIKey is HDXSVDFROVOUTE-YPAWHYETSA-N. The full InChI is InChI=1S/C22H36O4Si/c1-15(2)27(16(3)4,17(5)6)13-9-10-20-11-12-21(18(7)23)22(26-20)14-25-19(8)24/h11-12,15-17,20-22H,13-14H2,1-8H3/t20-,21-,22-/m1/s1.
What are the key properties of [(2S,3S,6S)-3-acetyl-6-[3-tri(propan-2-yl)silylprop-1-ynyl]-3,6-dihydro-2H-pyran-2-yl]methyl acetate?
[(2S,3S,6S)-3-acetyl-6-[3-tri(propan-2-yl)silylprop-1-ynyl]-3,6-dihydro-2H-pyran-2-yl]methyl acetate has a molecular weight of 392.61 g/mol, XLogP of 4.76, 7 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-tri(propan-2-yl)silylprop-1-ynyl]-3,6-dihydro-2H-pyran-2-yl]methyl acetate is sourced from PubChem (CID 134928638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).