(1R,2S,5R)-2-methoxy-6-(2-trimethylsilylethynyl)-8-oxabicyclo[3.2.1]oct-6-en-3-one

C13H18O3Si — CID 134961113

IUPAC(1R,2S,5R)-2-methoxy-6-(2-trimethylsilylethynyl)-8-oxabicyclo[3.2.1]oct-6-en-3-one
SMILESCO[C@@H]1C(=O)C[C@H]2O[C@@H]1C=C2C#C[Si](C)(C)C
InChIInChI=1S/C13H18O3Si/c1-15-13-10(14)8-11-9(7-12(13)16-11)5-6-17(2,3)4/h7,11-13H,8H2,1-4H3/t11-,12-,13-/m1/s1
InChIKeyYXNDETFPCQLAFK-JHJVBQTASA-N
MW250.37 g/mol
LogP1.55
Rot. Bonds1

About (1R,2S,5R)-2-methoxy-6-(2-trimethylsilylethynyl)-8-oxabicyclo[3.2.1]oct-6-en-3-one

(1R,2S,5R)-2-methoxy-6-(2-trimethylsilylethynyl)-8-oxabicyclo[3.2.1]oct-6-en-3-one (PubChem CID 134961113) has the molecular formula C13H18O3Si and a molecular weight of 250.37 g/mol. Its IUPAC name is (1R,2S,5R)-2-methoxy-6-(2-trimethylsilylethynyl)-8-oxabicyclo[3.2.1]oct-6-en-3-one.

Molecular Properties

Compound Name(1R,2S,5R)-2-methoxy-6-(2-trimethylsilylethynyl)-8-oxabicyclo[3.2.1]oct-6-en-3-one
PubChem CID134961113
Molecular FormulaC13H18O3Si
Molecular Weight250.37 g/mol
Exact Mass250.10
IUPAC Name(1R,2S,5R)-2-methoxy-6-(2-trimethylsilylethynyl)-8-oxabicyclo[3.2.1]oct-6-en-3-one
SMILESCO[C@@H]1C(=O)C[C@H]2O[C@@H]1C=C2C#C[Si](C)(C)C
InChIInChI=1S/C13H18O3Si/c1-15-13-10(14)8-11-9(7-12(13)16-11)5-6-17(2,3)4/h7,11-13H,8H2,1-4H3/t11-,12-,13-/m1/s1
InChIKeyYXNDETFPCQLAFK-JHJVBQTASA-N
XLogP1.55
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.37
LogP ≤ 51.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(1R,2R,5R)-2-[tert-butyl(dimethyl)silyl]oxy-8-oxabicyclo[3.2.1]oct-6-en-3-one
CID 10729651

Frequently Asked Questions

What is the IUPAC name of (1R,2S,5R)-2-methoxy-6-(2-trimethylsilylethynyl)-8-oxabicyclo[3.2.1]oct-6-en-3-one?
The IUPAC name of (1R,2S,5R)-2-methoxy-6-(2-trimethylsilylethynyl)-8-oxabicyclo[3.2.1]oct-6-en-3-one (CID 134961113) is (1R,2S,5R)-2-methoxy-6-(2-trimethylsilylethynyl)-8-oxabicyclo[3.2.1]oct-6-en-3-one.
What is the SMILES notation for (1R,2S,5R)-2-methoxy-6-(2-trimethylsilylethynyl)-8-oxabicyclo[3.2.1]oct-6-en-3-one?
The canonical SMILES for (1R,2S,5R)-2-methoxy-6-(2-trimethylsilylethynyl)-8-oxabicyclo[3.2.1]oct-6-en-3-one is CO[C@@H]1C(=O)C[C@H]2O[C@@H]1C=C2C#C[Si](C)(C)C.
What is the InChIKey of (1R,2S,5R)-2-methoxy-6-(2-trimethylsilylethynyl)-8-oxabicyclo[3.2.1]oct-6-en-3-one?
The InChIKey is YXNDETFPCQLAFK-JHJVBQTASA-N. The full InChI is InChI=1S/C13H18O3Si/c1-15-13-10(14)8-11-9(7-12(13)16-11)5-6-17(2,3)4/h7,11-13H,8H2,1-4H3/t11-,12-,13-/m1/s1.
What are the key properties of (1R,2S,5R)-2-methoxy-6-(2-trimethylsilylethynyl)-8-oxabicyclo[3.2.1]oct-6-en-3-one?
(1R,2S,5R)-2-methoxy-6-(2-trimethylsilylethynyl)-8-oxabicyclo[3.2.1]oct-6-en-3-one has a molecular weight of 250.37 g/mol, XLogP of 1.55, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,5R)-2-methoxy-6-(2-trimethylsilylethynyl)-8-oxabicyclo[3.2.1]oct-6-en-3-one is sourced from PubChem (CID 134961113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).