6-[(2R,3S,6S)-3-acetyloxy-6-(2-trimethylsilylethynyl)-3,6-dihydro-2H-pyran-2-yl]hex-5-ynyl acetate

C20H28O5Si — CID 100964169

IUPAC6-[(2R,3S,6S)-3-acetyloxy-6-(2-trimethylsilylethynyl)-3,6-dihydro-2H-pyran-2-yl]hex-5-ynyl acetate
SMILESCC(=O)OCCCCC#C[C@H]1O[C@H](C#C[Si](C)(C)C)C=C[C@@H]1OC(C)=O
InChIInChI=1S/C20H28O5Si/c1-16(21)23-14-9-7-6-8-10-19-20(24-17(2)22)12-11-18(25-19)13-15-26(3,4)5/h11-12,18-20H,6-7,9,14H2,1-5H3/t18-,19+,20-/m0/s1
InChIKeyKCKMDJAPGOYZSP-ZCNNSNEGSA-N
MW376.53 g/mol
LogP2.86
Rot. Bonds5

About 6-[(2R,3S,6S)-3-acetyloxy-6-(2-trimethylsilylethynyl)-3,6-dihydro-2H-pyran-2-yl]hex-5-ynyl acetate

6-[(2R,3S,6S)-3-acetyloxy-6-(2-trimethylsilylethynyl)-3,6-dihydro-2H-pyran-2-yl]hex-5-ynyl acetate (PubChem CID 100964169) has the molecular formula C20H28O5Si and a molecular weight of 376.53 g/mol. Its IUPAC name is 6-[(2R,3S,6S)-3-acetyloxy-6-(2-trimethylsilylethynyl)-3,6-dihydro-2H-pyran-2-yl]hex-5-ynyl acetate.

Molecular Properties

Compound Name6-[(2R,3S,6S)-3-acetyloxy-6-(2-trimethylsilylethynyl)-3,6-dihydro-2H-pyran-2-yl]hex-5-ynyl acetate
PubChem CID100964169
Molecular FormulaC20H28O5Si
Molecular Weight376.53 g/mol
Exact Mass376.17
IUPAC Name6-[(2R,3S,6S)-3-acetyloxy-6-(2-trimethylsilylethynyl)-3,6-dihydro-2H-pyran-2-yl]hex-5-ynyl acetate
SMILESCC(=O)OCCCCC#C[C@H]1O[C@H](C#C[Si](C)(C)C)C=C[C@@H]1OC(C)=O
InChIInChI=1S/C20H28O5Si/c1-16(21)23-14-9-7-6-8-10-19-20(24-17(2)22)12-11-18(25-19)13-15-26(3,4)5/h11-12,18-20H,6-7,9,14H2,1-5H3/t18-,19+,20-/m0/s1
InChIKeyKCKMDJAPGOYZSP-ZCNNSNEGSA-N
XLogP2.86
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.53
LogP ≤ 52.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

(3-acetyloxy-6-hex-1-ynyl-3,6-dihydro-2H-pyran-2-yl)methyl acetate
CID 16758832
[(2R,3S,6S)-3-acetyloxy-6-oct-1-ynyl-3,6-dihydro-2H-pyran-2-yl]methyl acetate
CID 23786340
(3-acetyloxy-6-oct-1-ynyl-3,6-dihydro-2H-pyran-2-yl)methyl acetate
CID 16759101
[(2R,3R)-3-acetyloxy-6-prop-1-ynyl-3,6-dihydro-2H-pyran-2-yl]methyl acetate
CID 134854533
[(2R,3S,6S)-3-acetyloxy-6-(2-trimethylsilylethynyl)-3,6-dihydro-2H-pyran-2-yl]methyl acetate
CID 10892295
[(2R,3S)-3-acetyloxy-6-(2-trimethylsilylethynyl)-3,6-dihydro-2H-pyran-2-yl]methyl acetate
CID 6917455
[(3S,6R)-6-(2-trimethylsilylethynyl)-3,6-dihydro-2H-pyran-3-yl] acetate
CID 11333889
[(2R,3S,6S)-3-acetyloxy-6-[3-tri(propan-2-yl)silylprop-1-ynyl]-3,6-dihydro-2H-pyran-2-yl]methyl acetate
CID 11350347
[(Z,1R)-4-prop-2-enoxy-1-[(2S,3S)-3-(1-triethylsilyloxyhexa-2,4-diynyl)oxiran-2-yl]but-2-enyl] acetate
CID 25210043
[(2R,3R,6S)-3-acetyloxy-6-(2-trimethylsilylethynyl)-3,6-dihydro-2H-pyran-2-yl]methyl acetate
CID 100964182
[(2R,3S,6S)-3-acetyloxy-6-(3-trimethylsilylprop-1-ynyl)-3,6-dihydro-2H-pyran-2-yl]methyl acetate
CID 101256996
[(Z,1R)-4-prop-2-enoxy-1-[(2S,3S)-3-(1-triethylsilyloxyprop-2-ynyl)oxiran-2-yl]but-2-enyl] acetate
CID 101513449

Frequently Asked Questions

What is the IUPAC name of 6-[(2R,3S,6S)-3-acetyloxy-6-(2-trimethylsilylethynyl)-3,6-dihydro-2H-pyran-2-yl]hex-5-ynyl acetate?
The IUPAC name of 6-[(2R,3S,6S)-3-acetyloxy-6-(2-trimethylsilylethynyl)-3,6-dihydro-2H-pyran-2-yl]hex-5-ynyl acetate (CID 100964169) is 6-[(2R,3S,6S)-3-acetyloxy-6-(2-trimethylsilylethynyl)-3,6-dihydro-2H-pyran-2-yl]hex-5-ynyl acetate.
What is the SMILES notation for 6-[(2R,3S,6S)-3-acetyloxy-6-(2-trimethylsilylethynyl)-3,6-dihydro-2H-pyran-2-yl]hex-5-ynyl acetate?
The canonical SMILES for 6-[(2R,3S,6S)-3-acetyloxy-6-(2-trimethylsilylethynyl)-3,6-dihydro-2H-pyran-2-yl]hex-5-ynyl acetate is CC(=O)OCCCCC#C[C@H]1O[C@H](C#C[Si](C)(C)C)C=C[C@@H]1OC(C)=O.
What is the InChIKey of 6-[(2R,3S,6S)-3-acetyloxy-6-(2-trimethylsilylethynyl)-3,6-dihydro-2H-pyran-2-yl]hex-5-ynyl acetate?
The InChIKey is KCKMDJAPGOYZSP-ZCNNSNEGSA-N. The full InChI is InChI=1S/C20H28O5Si/c1-16(21)23-14-9-7-6-8-10-19-20(24-17(2)22)12-11-18(25-19)13-15-26(3,4)5/h11-12,18-20H,6-7,9,14H2,1-5H3/t18-,19+,20-/m0/s1.
What are the key properties of 6-[(2R,3S,6S)-3-acetyloxy-6-(2-trimethylsilylethynyl)-3,6-dihydro-2H-pyran-2-yl]hex-5-ynyl acetate?
6-[(2R,3S,6S)-3-acetyloxy-6-(2-trimethylsilylethynyl)-3,6-dihydro-2H-pyran-2-yl]hex-5-ynyl acetate has a molecular weight of 376.53 g/mol, XLogP of 2.86, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(2R,3S,6S)-3-acetyloxy-6-(2-trimethylsilylethynyl)-3,6-dihydro-2H-pyran-2-yl]hex-5-ynyl acetate is sourced from PubChem (CID 100964169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).