Tussilagone

Base Information

• Chemical Name: Tussilagone
• CAS No.: 110042-38-1
• Molecular Formula: C21H30 O3
• Molecular Weight: 330.46
• ChEMBL ID: CHEMBL4786540
• DSSTox Substance ID: DTXSID901317641
• Nikkaji Number: J1.089.252J,J3.471.279D
• Wikidata: Q105198497
• Mol file: 110042-38-1.mol

Synonyms:2-Pentenoicacid, 3-methyl-, 1-ethylideneoctahydro-4-methylene-7-(1-methylethyl)-2-oxo-1H-inden-5-ylester, [3aR-[1Z,3aa,5a(E),7b,7ab]]-; Tussilagonone; Tussilagonone I

Chemical Property of Tussilagone

Chemical Property:

• Boiling Point: 436.9±45.0 °C(Predicted)
• PSA: 43.37000
• Density: 1.03±0.1 g/cm3 (20 oC 760 Torr)
• LogP: 4.63810
• XLogP3: 4.5
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 5
• Exact Mass: 330.21949481
• Heavy Atom Count: 24
• Complexity: 594

Purity/Quality:

98%min ^*data from raw suppliers

Tussilagone >98%,StandardReferencesGrade ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

Useful:

• Canonical SMILES: CCC(=CC(=O)OC1CC(C2C(C1=C)CC(=O)C2=CC)C(C)C)C
• Isomeric SMILES: CC/C(=C/C(=O)O[C@@H]1C[C@H]([C@H]\2[C@H](C1=C)CC(=O)/C2=C\C)C(C)C)/C