trans-ethyl (1R,2R)-4-hydroxy-2-phenyl-4-(2-trimethylsilylethynyl)cyclohexane-1-carboxylate

C20H28O3Si — CID 162455396

IUPACtrans-ethyl (1R,2R)-4-hydroxy-2-phenyl-4-(2-trimethylsilylethynyl)cyclohexane-1-carboxylate
SMILESCCOC(=O)[C@@H]1CCC(O)(C#C[Si](C)(C)C)C[C@H]1c1ccccc1
InChIInChI=1S/C20H28O3Si/c1-5-23-19(21)17-11-12-20(22,13-14-24(2,3)4)15-18(17)16-9-7-6-8-10-16/h6-10,17-18,22H,5,11-12,15H2,1-4H3/t17-,18+,20?/m1/s1
InChIKeyUZNDJVLLMWCFRQ-ZOVQDZKKSA-N
MW344.53 g/mol
LogP3.75
Rot. Bonds3

About trans-ethyl (1R,2R)-4-hydroxy-2-phenyl-4-(2-trimethylsilylethynyl)cyclohexane-1-carboxylate

trans-ethyl (1R,2R)-4-hydroxy-2-phenyl-4-(2-trimethylsilylethynyl)cyclohexane-1-carboxylate (PubChem CID 162455396) has the molecular formula C20H28O3Si and a molecular weight of 344.53 g/mol. Its IUPAC name is trans-ethyl (1R,2R)-4-hydroxy-2-phenyl-4-(2-trimethylsilylethynyl)cyclohexane-1-carboxylate.

Molecular Properties

Compound Nametrans-ethyl (1R,2R)-4-hydroxy-2-phenyl-4-(2-trimethylsilylethynyl)cyclohexane-1-carboxylate
PubChem CID162455396
Molecular FormulaC20H28O3Si
Molecular Weight344.53 g/mol
Exact Mass344.18
IUPAC Nametrans-ethyl (1R,2R)-4-hydroxy-2-phenyl-4-(2-trimethylsilylethynyl)cyclohexane-1-carboxylate
SMILESCCOC(=O)[C@@H]1CCC(O)(C#C[Si](C)(C)C)C[C@H]1c1ccccc1
InChIInChI=1S/C20H28O3Si/c1-5-23-19(21)17-11-12-20(22,13-14-24(2,3)4)15-18(17)16-9-7-6-8-10-16/h6-10,17-18,22H,5,11-12,15H2,1-4H3/t17-,18+,20?/m1/s1
InChIKeyUZNDJVLLMWCFRQ-ZOVQDZKKSA-N
XLogP3.75
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.53
LogP ≤ 53.75
H-Bond Donors ≤ 51
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

trans-ethyl (1R,2R)-4,4-difluoro-2-phenylcyclohexane-1-carboxylate
CID 156633883
ethyl (2S)-2-phenylcyclohexane-1-carboxylate
CID 101094608
ethyl 2-phenylcyclopropane-1-carboxylate;2-phenylcyclopropane-1-carboxylic acid
CID 70636165
(1R,2R,4R)-4-hydroxy-2-phenyl-4-(2-pyridin-3-ylethynyl)cyclohexane-1-carboxylic acid
CID 166652459
diethyl (1R,2S,3R,4S)-3,4-diphenylcyclobutane-1,2-dicarboxylate
CID 15261796
ethyl 4-(furan-2-yl)-4-hydroxy-2-oxo-6-phenylcyclohexane-1-carboxylate
CID 15209456
ethyl (2S,3R)-2-phenylpyrrolidine-3-carboxylate
CID 96575888
ethyl (2R,3S)-5-oxo-2-phenyloxolane-3-carboxylate
CID 14399422
ethyl (3R,4S)-5-oxo-4-phenylpyrrolidine-3-carboxylate
CID 142553766
ethyl (3S)-2-oxo-4-phenylpyrrolidine-3-carboxylate
CID 118038022
ethyl (3R,4S)-1-(2-methylphenyl)-2-oxo-4-phenylpyrrolidine-3-carboxylate
CID 102503671
ethyl 3-(4-iodophenyl)oxane-4-carboxylate
CID 67310603

Frequently Asked Questions

What is the IUPAC name of trans-ethyl (1R,2R)-4-hydroxy-2-phenyl-4-(2-trimethylsilylethynyl)cyclohexane-1-carboxylate?
The IUPAC name of trans-ethyl (1R,2R)-4-hydroxy-2-phenyl-4-(2-trimethylsilylethynyl)cyclohexane-1-carboxylate (CID 162455396) is trans-ethyl (1R,2R)-4-hydroxy-2-phenyl-4-(2-trimethylsilylethynyl)cyclohexane-1-carboxylate.
What is the SMILES notation for trans-ethyl (1R,2R)-4-hydroxy-2-phenyl-4-(2-trimethylsilylethynyl)cyclohexane-1-carboxylate?
The canonical SMILES for trans-ethyl (1R,2R)-4-hydroxy-2-phenyl-4-(2-trimethylsilylethynyl)cyclohexane-1-carboxylate is CCOC(=O)[C@@H]1CCC(O)(C#C[Si](C)(C)C)C[C@H]1c1ccccc1.
What is the InChIKey of trans-ethyl (1R,2R)-4-hydroxy-2-phenyl-4-(2-trimethylsilylethynyl)cyclohexane-1-carboxylate?
The InChIKey is UZNDJVLLMWCFRQ-ZOVQDZKKSA-N. The full InChI is InChI=1S/C20H28O3Si/c1-5-23-19(21)17-11-12-20(22,13-14-24(2,3)4)15-18(17)16-9-7-6-8-10-16/h6-10,17-18,22H,5,11-12,15H2,1-4H3/t17-,18+,20?/m1/s1.
What are the key properties of trans-ethyl (1R,2R)-4-hydroxy-2-phenyl-4-(2-trimethylsilylethynyl)cyclohexane-1-carboxylate?
trans-ethyl (1R,2R)-4-hydroxy-2-phenyl-4-(2-trimethylsilylethynyl)cyclohexane-1-carboxylate has a molecular weight of 344.53 g/mol, XLogP of 3.75, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for trans-ethyl (1R,2R)-4-hydroxy-2-phenyl-4-(2-trimethylsilylethynyl)cyclohexane-1-carboxylate is sourced from PubChem (CID 162455396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).