methyl (1R,2S,6S)-2-hydroxy-1-(2-trimethylsilylethynyl)-7-oxabicyclo[4.1.0]heptane-2-carboxylate

C13H20O4Si — CID 56609974

IUPACmethyl (1R,2S,6S)-2-hydroxy-1-(2-trimethylsilylethynyl)-7-oxabicyclo[4.1.0]heptane-2-carboxylate
SMILESCOC(=O)[C@]1(O)CCC[C@@H]2O[C@]21C#C[Si](C)(C)C
InChIInChI=1S/C13H20O4Si/c1-16-11(14)12(15)7-5-6-10-13(12,17-10)8-9-18(2,3)4/h10,15H,5-7H2,1-4H3/t10-,12+,13+/m0/s1
InChIKeyJAPNMKRPYVUKQH-CYZMBNFOSA-N
MW268.38 g/mol
LogP1.09
Rot. Bonds1

About methyl (1R,2S,6S)-2-hydroxy-1-(2-trimethylsilylethynyl)-7-oxabicyclo[4.1.0]heptane-2-carboxylate

methyl (1R,2S,6S)-2-hydroxy-1-(2-trimethylsilylethynyl)-7-oxabicyclo[4.1.0]heptane-2-carboxylate (PubChem CID 56609974) has the molecular formula C13H20O4Si and a molecular weight of 268.38 g/mol. Its IUPAC name is methyl (1R,2S,6S)-2-hydroxy-1-(2-trimethylsilylethynyl)-7-oxabicyclo[4.1.0]heptane-2-carboxylate.

Molecular Properties

Compound Namemethyl (1R,2S,6S)-2-hydroxy-1-(2-trimethylsilylethynyl)-7-oxabicyclo[4.1.0]heptane-2-carboxylate
PubChem CID56609974
Molecular FormulaC13H20O4Si
Molecular Weight268.38 g/mol
Exact Mass268.11
IUPAC Namemethyl (1R,2S,6S)-2-hydroxy-1-(2-trimethylsilylethynyl)-7-oxabicyclo[4.1.0]heptane-2-carboxylate
SMILESCOC(=O)[C@]1(O)CCC[C@@H]2O[C@]21C#C[Si](C)(C)C
InChIInChI=1S/C13H20O4Si/c1-16-11(14)12(15)7-5-6-10-13(12,17-10)8-9-18(2,3)4/h10,15H,5-7H2,1-4H3/t10-,12+,13+/m0/s1
InChIKeyJAPNMKRPYVUKQH-CYZMBNFOSA-N
XLogP1.09
TPSA59.06 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.38
LogP ≤ 51.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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 methyl (1R,2S,6S)-2-hydroxy-1-(2-trimethylsilylethynyl)-7-oxabicyclo[4.1.0]heptane-2-carboxylate?
The IUPAC name of methyl (1R,2S,6S)-2-hydroxy-1-(2-trimethylsilylethynyl)-7-oxabicyclo[4.1.0]heptane-2-carboxylate (CID 56609974) is methyl (1R,2S,6S)-2-hydroxy-1-(2-trimethylsilylethynyl)-7-oxabicyclo[4.1.0]heptane-2-carboxylate.
What is the SMILES notation for methyl (1R,2S,6S)-2-hydroxy-1-(2-trimethylsilylethynyl)-7-oxabicyclo[4.1.0]heptane-2-carboxylate?
The canonical SMILES for methyl (1R,2S,6S)-2-hydroxy-1-(2-trimethylsilylethynyl)-7-oxabicyclo[4.1.0]heptane-2-carboxylate is COC(=O)[C@]1(O)CCC[C@@H]2O[C@]21C#C[Si](C)(C)C.
What is the InChIKey of methyl (1R,2S,6S)-2-hydroxy-1-(2-trimethylsilylethynyl)-7-oxabicyclo[4.1.0]heptane-2-carboxylate?
The InChIKey is JAPNMKRPYVUKQH-CYZMBNFOSA-N. The full InChI is InChI=1S/C13H20O4Si/c1-16-11(14)12(15)7-5-6-10-13(12,17-10)8-9-18(2,3)4/h10,15H,5-7H2,1-4H3/t10-,12+,13+/m0/s1.
What are the key properties of methyl (1R,2S,6S)-2-hydroxy-1-(2-trimethylsilylethynyl)-7-oxabicyclo[4.1.0]heptane-2-carboxylate?
methyl (1R,2S,6S)-2-hydroxy-1-(2-trimethylsilylethynyl)-7-oxabicyclo[4.1.0]heptane-2-carboxylate has a molecular weight of 268.38 g/mol, XLogP of 1.09, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1R,2S,6S)-2-hydroxy-1-(2-trimethylsilylethynyl)-7-oxabicyclo[4.1.0]heptane-2-carboxylate is sourced from PubChem (CID 56609974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).