[(1S)-1-(5-triethylsilylfuran-3-yl)but-3-ynyl] (2S)-2-acetyloxy-2-phenylacetate

C24H30O5Si — CID 11015445

IUPAC[(1S)-1-(5-triethylsilylfuran-3-yl)but-3-ynyl] (2S)-2-acetyloxy-2-phenylacetate
SMILESC#CC[C@H](OC(=O)[C@@H](OC(C)=O)c1ccccc1)c1coc([Si](CC)(CC)CC)c1
InChIInChI=1S/C24H30O5Si/c1-6-13-21(20-16-22(27-17-20)30(7-2,8-3)9-4)29-24(26)23(28-18(5)25)19-14-11-10-12-15-19/h1,10-12,14-17,21,23H,7-9,13H2,2-5H3/t21-,23-/m0/s1
InChIKeyNHYZFIOTJXVWFS-GMAHTHKFSA-N
MW426.59 g/mol
LogP4.91
Rot. Bonds10

About [(1S)-1-(5-triethylsilylfuran-3-yl)but-3-ynyl] (2S)-2-acetyloxy-2-phenylacetate

[(1S)-1-(5-triethylsilylfuran-3-yl)but-3-ynyl] (2S)-2-acetyloxy-2-phenylacetate (PubChem CID 11015445) has the molecular formula C24H30O5Si and a molecular weight of 426.59 g/mol. Its IUPAC name is [(1S)-1-(5-triethylsilylfuran-3-yl)but-3-ynyl] (2S)-2-acetyloxy-2-phenylacetate.

Molecular Properties

Compound Name[(1S)-1-(5-triethylsilylfuran-3-yl)but-3-ynyl] (2S)-2-acetyloxy-2-phenylacetate
PubChem CID11015445
Molecular FormulaC24H30O5Si
Molecular Weight426.59 g/mol
Exact Mass426.19
IUPAC Name[(1S)-1-(5-triethylsilylfuran-3-yl)but-3-ynyl] (2S)-2-acetyloxy-2-phenylacetate
SMILESC#CC[C@H](OC(=O)[C@@H](OC(C)=O)c1ccccc1)c1coc([Si](CC)(CC)CC)c1
InChIInChI=1S/C24H30O5Si/c1-6-13-21(20-16-22(27-17-20)30(7-2,8-3)9-4)29-24(26)23(28-18(5)25)19-14-11-10-12-15-19/h1,10-12,14-17,21,23H,7-9,13H2,2-5H3/t21-,23-/m0/s1
InChIKeyNHYZFIOTJXVWFS-GMAHTHKFSA-N
XLogP4.91
TPSA65.74 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.59
LogP ≤ 54.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(1S)-1-(5-triethylsilylfuran-3-yl)but-3-ynyl] (2S)-2-acetyloxy-2-phenylacetate?
The IUPAC name of [(1S)-1-(5-triethylsilylfuran-3-yl)but-3-ynyl] (2S)-2-acetyloxy-2-phenylacetate (CID 11015445) is [(1S)-1-(5-triethylsilylfuran-3-yl)but-3-ynyl] (2S)-2-acetyloxy-2-phenylacetate.
What is the SMILES notation for [(1S)-1-(5-triethylsilylfuran-3-yl)but-3-ynyl] (2S)-2-acetyloxy-2-phenylacetate?
The canonical SMILES for [(1S)-1-(5-triethylsilylfuran-3-yl)but-3-ynyl] (2S)-2-acetyloxy-2-phenylacetate is C#CC[C@H](OC(=O)[C@@H](OC(C)=O)c1ccccc1)c1coc([Si](CC)(CC)CC)c1.
What is the InChIKey of [(1S)-1-(5-triethylsilylfuran-3-yl)but-3-ynyl] (2S)-2-acetyloxy-2-phenylacetate?
The InChIKey is NHYZFIOTJXVWFS-GMAHTHKFSA-N. The full InChI is InChI=1S/C24H30O5Si/c1-6-13-21(20-16-22(27-17-20)30(7-2,8-3)9-4)29-24(26)23(28-18(5)25)19-14-11-10-12-15-19/h1,10-12,14-17,21,23H,7-9,13H2,2-5H3/t21-,23-/m0/s1.
What are the key properties of [(1S)-1-(5-triethylsilylfuran-3-yl)but-3-ynyl] (2S)-2-acetyloxy-2-phenylacetate?
[(1S)-1-(5-triethylsilylfuran-3-yl)but-3-ynyl] (2S)-2-acetyloxy-2-phenylacetate has a molecular weight of 426.59 g/mol, XLogP of 4.91, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S)-1-(5-triethylsilylfuran-3-yl)but-3-ynyl] (2S)-2-acetyloxy-2-phenylacetate is sourced from PubChem (CID 11015445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).