Ligucyperonol

Base Information

• Chemical Name: Ligucyperonol
• CAS No.: 105108-20-1
• Molecular Formula: C15H22 O2
• Molecular Weight: 234.33
• ChEMBL ID: CHEMBL462897
• DSSTox Substance ID: DTXSID801317529
• Metabolomics Workbench ID: 136118
• Nikkaji Number: J338.316D
• Wikidata: Q105170778
• Mol file: 105108-20-1.mol

Synonyms:ligucyperonol;105108-20-1;(4R,4aR,7R)-4-hydroxy-1,4a-dimethyl-7-prop-1-en-2-yl-3,4,5,6,7,8-hexahydronaphthalen-2-one;CHEMBL462897;DTXSID801317529;HY-N3384;AKOS032962640;FS-10552;CS-0024062;F92790

Chemical Property of Ligucyperonol

Chemical Property:

• Melting Point: 123.5-124.5℃ (isopropyl ether hexane )
• Boiling Point: 367.8±42.0 °C(Predicted)
• PKA: 13.75±0.70(Predicted)
• PSA: 37.30000
• Density: 1.05±0.1 g/cm3(Predicted)
• LogP: 3.01910
• XLogP3: 2.6
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 1
• Exact Mass: 234.161979940
• Heavy Atom Count: 17
• Complexity: 405

Purity/Quality:

HPLC≥98% ^*data from raw suppliers

Ligucyperonol 95+% ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CC1=C2CC(CCC2(C(CC1=O)O)C)C(=C)C
• Isomeric SMILES: CC1=C2C[C@@H](CC[C@]2([C@@H](CC1=O)O)C)C(=C)C