(1R,5S)-5-hydroxy-5-(2-trimethylsilylethynyl)cyclohex-2-ene-1-carboxylic acid

C12H18O3Si — CID 67879600

IUPAC(1R,5S)-5-hydroxy-5-(2-trimethylsilylethynyl)cyclohex-2-ene-1-carboxylic acid
SMILESC[Si](C)(C)C#C[C@]1(O)CC=C[C@H](C(=O)O)C1
InChIInChI=1S/C12H18O3Si/c1-16(2,3)8-7-12(15)6-4-5-10(9-12)11(13)14/h4-5,10,15H,6,9H2,1-3H3,(H,13,14)/t10-,12+/m0/s1
InChIKeyFXZNJMSROWMJHX-CMPLNLGQSA-N
MW238.36 g/mol
LogP1.65
Rot. Bonds1

About (1R,5S)-5-hydroxy-5-(2-trimethylsilylethynyl)cyclohex-2-ene-1-carboxylic acid

(1R,5S)-5-hydroxy-5-(2-trimethylsilylethynyl)cyclohex-2-ene-1-carboxylic acid (PubChem CID 67879600) has the molecular formula C12H18O3Si and a molecular weight of 238.36 g/mol. Its IUPAC name is (1R,5S)-5-hydroxy-5-(2-trimethylsilylethynyl)cyclohex-2-ene-1-carboxylic acid.

Molecular Properties

Compound Name(1R,5S)-5-hydroxy-5-(2-trimethylsilylethynyl)cyclohex-2-ene-1-carboxylic acid
PubChem CID67879600
Molecular FormulaC12H18O3Si
Molecular Weight238.36 g/mol
Exact Mass238.10
IUPAC Name(1R,5S)-5-hydroxy-5-(2-trimethylsilylethynyl)cyclohex-2-ene-1-carboxylic acid
SMILESC[Si](C)(C)C#C[C@]1(O)CC=C[C@H](C(=O)O)C1
InChIInChI=1S/C12H18O3Si/c1-16(2,3)8-7-12(15)6-4-5-10(9-12)11(13)14/h4-5,10,15H,6,9H2,1-3H3,(H,13,14)/t10-,12+/m0/s1
InChIKeyFXZNJMSROWMJHX-CMPLNLGQSA-N
XLogP1.65
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.36
LogP ≤ 51.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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 (1R,5S)-5-hydroxy-5-(2-trimethylsilylethynyl)cyclohex-2-ene-1-carboxylic acid?
The IUPAC name of (1R,5S)-5-hydroxy-5-(2-trimethylsilylethynyl)cyclohex-2-ene-1-carboxylic acid (CID 67879600) is (1R,5S)-5-hydroxy-5-(2-trimethylsilylethynyl)cyclohex-2-ene-1-carboxylic acid.
What is the SMILES notation for (1R,5S)-5-hydroxy-5-(2-trimethylsilylethynyl)cyclohex-2-ene-1-carboxylic acid?
The canonical SMILES for (1R,5S)-5-hydroxy-5-(2-trimethylsilylethynyl)cyclohex-2-ene-1-carboxylic acid is C[Si](C)(C)C#C[C@]1(O)CC=C[C@H](C(=O)O)C1.
What is the InChIKey of (1R,5S)-5-hydroxy-5-(2-trimethylsilylethynyl)cyclohex-2-ene-1-carboxylic acid?
The InChIKey is FXZNJMSROWMJHX-CMPLNLGQSA-N. The full InChI is InChI=1S/C12H18O3Si/c1-16(2,3)8-7-12(15)6-4-5-10(9-12)11(13)14/h4-5,10,15H,6,9H2,1-3H3,(H,13,14)/t10-,12+/m0/s1.
What are the key properties of (1R,5S)-5-hydroxy-5-(2-trimethylsilylethynyl)cyclohex-2-ene-1-carboxylic acid?
(1R,5S)-5-hydroxy-5-(2-trimethylsilylethynyl)cyclohex-2-ene-1-carboxylic acid has a molecular weight of 238.36 g/mol, XLogP of 1.65, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,5S)-5-hydroxy-5-(2-trimethylsilylethynyl)cyclohex-2-ene-1-carboxylic acid is sourced from PubChem (CID 67879600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).