2-hydroxy-1-(2-trimethylsilylethynyl)-7-oxabicyclo[4.1.0]heptane-2-carboxylic acid

C12H18O4Si — CID 57230238

IUPAC2-hydroxy-1-(2-trimethylsilylethynyl)-7-oxabicyclo[4.1.0]heptane-2-carboxylic acid
SMILESC[Si](C)(C)C#CC12OC1CCCC2(O)C(=O)O
InChIInChI=1S/C12H18O4Si/c1-17(2,3)8-7-12-9(16-12)5-4-6-11(12,15)10(13)14/h9,15H,4-6H2,1-3H3,(H,13,14)
InChIKeyAMGYAUNWNGGZIF-UHFFFAOYSA-N
MW254.36 g/mol
LogP1.00
Rot. Bonds1

About 2-hydroxy-1-(2-trimethylsilylethynyl)-7-oxabicyclo[4.1.0]heptane-2-carboxylic acid

2-hydroxy-1-(2-trimethylsilylethynyl)-7-oxabicyclo[4.1.0]heptane-2-carboxylic acid (PubChem CID 57230238) has the molecular formula C12H18O4Si and a molecular weight of 254.36 g/mol. Its IUPAC name is 2-hydroxy-1-(2-trimethylsilylethynyl)-7-oxabicyclo[4.1.0]heptane-2-carboxylic acid.

Molecular Properties

Compound Name2-hydroxy-1-(2-trimethylsilylethynyl)-7-oxabicyclo[4.1.0]heptane-2-carboxylic acid
PubChem CID57230238
Molecular FormulaC12H18O4Si
Molecular Weight254.36 g/mol
Exact Mass254.10
IUPAC Name2-hydroxy-1-(2-trimethylsilylethynyl)-7-oxabicyclo[4.1.0]heptane-2-carboxylic acid
SMILESC[Si](C)(C)C#CC12OC1CCCC2(O)C(=O)O
InChIInChI=1S/C12H18O4Si/c1-17(2,3)8-7-12-9(16-12)5-4-6-11(12,15)10(13)14/h9,15H,4-6H2,1-3H3,(H,13,14)
InChIKeyAMGYAUNWNGGZIF-UHFFFAOYSA-N
XLogP1.00
TPSA70.06 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.36
LogP ≤ 51.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-hydroxy-1-(2-trimethylsilylethynyl)-7-oxabicyclo[4.1.0]heptane-2-carboxylic acid?
The IUPAC name of 2-hydroxy-1-(2-trimethylsilylethynyl)-7-oxabicyclo[4.1.0]heptane-2-carboxylic acid (CID 57230238) is 2-hydroxy-1-(2-trimethylsilylethynyl)-7-oxabicyclo[4.1.0]heptane-2-carboxylic acid.
What is the SMILES notation for 2-hydroxy-1-(2-trimethylsilylethynyl)-7-oxabicyclo[4.1.0]heptane-2-carboxylic acid?
The canonical SMILES for 2-hydroxy-1-(2-trimethylsilylethynyl)-7-oxabicyclo[4.1.0]heptane-2-carboxylic acid is C[Si](C)(C)C#CC12OC1CCCC2(O)C(=O)O.
What is the InChIKey of 2-hydroxy-1-(2-trimethylsilylethynyl)-7-oxabicyclo[4.1.0]heptane-2-carboxylic acid?
The InChIKey is AMGYAUNWNGGZIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18O4Si/c1-17(2,3)8-7-12-9(16-12)5-4-6-11(12,15)10(13)14/h9,15H,4-6H2,1-3H3,(H,13,14).
What are the key properties of 2-hydroxy-1-(2-trimethylsilylethynyl)-7-oxabicyclo[4.1.0]heptane-2-carboxylic acid?
2-hydroxy-1-(2-trimethylsilylethynyl)-7-oxabicyclo[4.1.0]heptane-2-carboxylic acid has a molecular weight of 254.36 g/mol, XLogP of 1.00, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxy-1-(2-trimethylsilylethynyl)-7-oxabicyclo[4.1.0]heptane-2-carboxylic acid is sourced from PubChem (CID 57230238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).