[(3S,4S)-3-acetyloxy-7-trimethylsilylhept-1-en-6-yn-4-yl] acetate

C14H22O4Si — CID 10564867

IUPAC[(3S,4S)-3-acetyloxy-7-trimethylsilylhept-1-en-6-yn-4-yl] acetate
SMILESC=C[C@H](OC(C)=O)[C@H](CC#C[Si](C)(C)C)OC(C)=O
InChIInChI=1S/C14H22O4Si/c1-7-13(17-11(2)15)14(18-12(3)16)9-8-10-19(4,5)6/h7,13-14H,1,9H2,2-6H3/t13-,14-/m0/s1
InChIKeyULZMRJKJTBDOKE-KBPBESRZSA-N
MW282.41 g/mol
LogP2.31
Rot. Bonds5

About [(3S,4S)-3-acetyloxy-7-trimethylsilylhept-1-en-6-yn-4-yl] acetate

[(3S,4S)-3-acetyloxy-7-trimethylsilylhept-1-en-6-yn-4-yl] acetate (PubChem CID 10564867) has the molecular formula C14H22O4Si and a molecular weight of 282.41 g/mol. Its IUPAC name is [(3S,4S)-3-acetyloxy-7-trimethylsilylhept-1-en-6-yn-4-yl] acetate.

Molecular Properties

Compound Name[(3S,4S)-3-acetyloxy-7-trimethylsilylhept-1-en-6-yn-4-yl] acetate
PubChem CID10564867
Molecular FormulaC14H22O4Si
Molecular Weight282.41 g/mol
Exact Mass282.13
IUPAC Name[(3S,4S)-3-acetyloxy-7-trimethylsilylhept-1-en-6-yn-4-yl] acetate
SMILESC=C[C@H](OC(C)=O)[C@H](CC#C[Si](C)(C)C)OC(C)=O
InChIInChI=1S/C14H22O4Si/c1-7-13(17-11(2)15)14(18-12(3)16)9-8-10-19(4,5)6/h7,13-14H,1,9H2,2-6H3/t13-,14-/m0/s1
InChIKeyULZMRJKJTBDOKE-KBPBESRZSA-N
XLogP2.31
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.41
LogP ≤ 52.31
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

[(2R,3S,6S)-3-acetyloxy-6-(2-trimethylsilylethynyl)-3,6-dihydro-2H-pyran-2-yl]methyl acetate
CID 10892295
9-Trimethylsilylnona-1,2-dien-8-yn-4-yl acetate
CID 141310988
[(2R,3S)-3-acetyloxy-6-(2-trimethylsilylethynyl)-3,6-dihydro-2H-pyran-2-yl]methyl acetate
CID 6917455
[(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
[(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
[(2R,3S,6R)-3-acetyloxy-6-(2-trimethylsilylethynyl)-3,6-dihydro-2H-pyran-2-yl]methyl acetate
CID 134849284
[(2S,3R)-3-acetyloxy-6-(2-trimethylsilylethynyl)-3,6-dihydro-2H-pyran-2-yl]methyl acetate
CID 134901154
[(3S)-1-trimethylsilylhept-6-en-1-yn-3-yl] acetate
CID 135023701
[(1R)-1-[(2S,3S)-3-(1-triethylsilyloxyprop-2-ynyl)oxiran-2-yl]prop-2-enyl] acetate
CID 135074338
[(3S,6S)-3-acetyloxy-6-(2-trimethylsilylethynyl)-3,6-dihydro-2H-pyran-2-yl]methyl acetate
CID 138982871
[(4R,6S)-6-acetyloxy-1-trimethylsilyloct-7-en-1-yn-4-yl] acetate
CID 139649640

Frequently Asked Questions

What is the IUPAC name of [(3S,4S)-3-acetyloxy-7-trimethylsilylhept-1-en-6-yn-4-yl] acetate?
The IUPAC name of [(3S,4S)-3-acetyloxy-7-trimethylsilylhept-1-en-6-yn-4-yl] acetate (CID 10564867) is [(3S,4S)-3-acetyloxy-7-trimethylsilylhept-1-en-6-yn-4-yl] acetate.
What is the SMILES notation for [(3S,4S)-3-acetyloxy-7-trimethylsilylhept-1-en-6-yn-4-yl] acetate?
The canonical SMILES for [(3S,4S)-3-acetyloxy-7-trimethylsilylhept-1-en-6-yn-4-yl] acetate is C=C[C@H](OC(C)=O)[C@H](CC#C[Si](C)(C)C)OC(C)=O.
What is the InChIKey of [(3S,4S)-3-acetyloxy-7-trimethylsilylhept-1-en-6-yn-4-yl] acetate?
The InChIKey is ULZMRJKJTBDOKE-KBPBESRZSA-N. The full InChI is InChI=1S/C14H22O4Si/c1-7-13(17-11(2)15)14(18-12(3)16)9-8-10-19(4,5)6/h7,13-14H,1,9H2,2-6H3/t13-,14-/m0/s1.
What are the key properties of [(3S,4S)-3-acetyloxy-7-trimethylsilylhept-1-en-6-yn-4-yl] acetate?
[(3S,4S)-3-acetyloxy-7-trimethylsilylhept-1-en-6-yn-4-yl] acetate has a molecular weight of 282.41 g/mol, XLogP of 2.31, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,4S)-3-acetyloxy-7-trimethylsilylhept-1-en-6-yn-4-yl] acetate is sourced from PubChem (CID 10564867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).