Neopetasin

Base Information

• Chemical Name: Neopetasin
• CAS No.: 70387-53-0
• Molecular Formula: C20H28O3
• Molecular Weight: 316.4345
• UNII: 59L5U0CR12
• DSSTox Substance ID: DTXSID801318365
• Nikkaji Number: J676.302B
• Wikidata: Q27261704
• Mol file: 70387-53-0.mol

Synonyms:(1R,2R,7R,8aR)-7-Isopropenyl-1,8a-dimethyl-6-oxo-1,2,3,4,6,7,8,8a-octahydro-2-naphthalenyl (2Z)-2-methyl-2-butenoate;(1R,2R,7S,8aR)-7-Isopropenyl-1,8a-dimethyl-6-oxo-1,2,3,4,6,7,8,8a-octahydro-2-naphthalenyl (2Z)-3-(methylsulfanyl)acrylate;neopetasin;petasin;S-petasin

Chemical Property of Neopetasin

Chemical Property:

• Vapor Pressure: 2.68E-07mmHg at 25°C
• Boiling Point: 421.1°C at 760 mmHg
• Flash Point: 181.6°C
• PSA: 43.37000
• Density: 1.04g/cm³
• LogP: 4.39210
• XLogP3: 4.6
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 4
• Exact Mass: 316.20384475
• Heavy Atom Count: 23
• Complexity: 596

Purity/Quality:

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

Useful:

• Canonical SMILES: CC=C(C)C(=O)OC1CCC2=CC(=O)C(CC2(C1C)C)C(=C)C
• Isomeric SMILES: C/C=C(/C)\C(=O)O[C@@H]1CCC2=CC(=O)[C@H](C[C@@]2([C@H]1C)C)C(=C)C