methyl (1R,5S)-5-hydroxy-5-(2-trimethylsilylethynyl)cyclohex-2-ene-1-carboxylate

C13H20O3Si — CID 54291110

IUPACmethyl (1R,5S)-5-hydroxy-5-(2-trimethylsilylethynyl)cyclohex-2-ene-1-carboxylate
SMILESCOC(=O)[C@H]1C=CC[C@@](O)(C#C[Si](C)(C)C)C1
InChIInChI=1S/C13H20O3Si/c1-16-12(14)11-6-5-7-13(15,10-11)8-9-17(2,3)4/h5-6,11,15H,7,10H2,1-4H3/t11-,13+/m0/s1
InChIKeyRXOOCGKCFPGXGH-WCQYABFASA-N
MW252.39 g/mol
LogP1.74
Rot. Bonds1

About methyl (1R,5S)-5-hydroxy-5-(2-trimethylsilylethynyl)cyclohex-2-ene-1-carboxylate

methyl (1R,5S)-5-hydroxy-5-(2-trimethylsilylethynyl)cyclohex-2-ene-1-carboxylate (PubChem CID 54291110) has the molecular formula C13H20O3Si and a molecular weight of 252.39 g/mol. Its IUPAC name is methyl (1R,5S)-5-hydroxy-5-(2-trimethylsilylethynyl)cyclohex-2-ene-1-carboxylate.

Molecular Properties

Compound Namemethyl (1R,5S)-5-hydroxy-5-(2-trimethylsilylethynyl)cyclohex-2-ene-1-carboxylate
PubChem CID54291110
Molecular FormulaC13H20O3Si
Molecular Weight252.39 g/mol
Exact Mass252.12
IUPAC Namemethyl (1R,5S)-5-hydroxy-5-(2-trimethylsilylethynyl)cyclohex-2-ene-1-carboxylate
SMILESCOC(=O)[C@H]1C=CC[C@@](O)(C#C[Si](C)(C)C)C1
InChIInChI=1S/C13H20O3Si/c1-16-12(14)11-6-5-7-13(15,10-11)8-9-17(2,3)4/h5-6,11,15H,7,10H2,1-4H3/t11-,13+/m0/s1
InChIKeyRXOOCGKCFPGXGH-WCQYABFASA-N
XLogP1.74
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.39
LogP ≤ 51.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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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Frequently Asked Questions

What is the IUPAC name of methyl (1R,5S)-5-hydroxy-5-(2-trimethylsilylethynyl)cyclohex-2-ene-1-carboxylate?
The IUPAC name of methyl (1R,5S)-5-hydroxy-5-(2-trimethylsilylethynyl)cyclohex-2-ene-1-carboxylate (CID 54291110) is methyl (1R,5S)-5-hydroxy-5-(2-trimethylsilylethynyl)cyclohex-2-ene-1-carboxylate.
What is the SMILES notation for methyl (1R,5S)-5-hydroxy-5-(2-trimethylsilylethynyl)cyclohex-2-ene-1-carboxylate?
The canonical SMILES for methyl (1R,5S)-5-hydroxy-5-(2-trimethylsilylethynyl)cyclohex-2-ene-1-carboxylate is COC(=O)[C@H]1C=CC[C@@](O)(C#C[Si](C)(C)C)C1.
What is the InChIKey of methyl (1R,5S)-5-hydroxy-5-(2-trimethylsilylethynyl)cyclohex-2-ene-1-carboxylate?
The InChIKey is RXOOCGKCFPGXGH-WCQYABFASA-N. The full InChI is InChI=1S/C13H20O3Si/c1-16-12(14)11-6-5-7-13(15,10-11)8-9-17(2,3)4/h5-6,11,15H,7,10H2,1-4H3/t11-,13+/m0/s1.
What are the key properties of methyl (1R,5S)-5-hydroxy-5-(2-trimethylsilylethynyl)cyclohex-2-ene-1-carboxylate?
methyl (1R,5S)-5-hydroxy-5-(2-trimethylsilylethynyl)cyclohex-2-ene-1-carboxylate has a molecular weight of 252.39 g/mol, XLogP of 1.74, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1R,5S)-5-hydroxy-5-(2-trimethylsilylethynyl)cyclohex-2-ene-1-carboxylate is sourced from PubChem (CID 54291110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).