Spathulin

Base Information

• Chemical Name: Spathulin
• CAS No.: 7706-45-8
• Molecular Formula: C19H26O8
• Molecular Weight: 382.4049
• Nikkaji Number: J14.097J
• Wikidata: Q104974509
• Mol file: 7706-45-8.mol

Synonyms:Spathulin;NSC 85250;Ambros-11(13)-en-12-oic acid, 2,4,6,8,9-pentahydroxy-, 12,8-lactone, 6,9-diacetate;4,9-Bis(acetyloxy)decahydro-5,7-dihydroxy-4a,8-dimethyl-3-methyleneazuleno(6,5-b)furan-2(3H)-one (3aS-(3aalpha,4beta,4abeta,5alpha,7alpha,7aalpha,8alpha,9beta,9abeta))-;(4-Acetyloxy-6,8-dihydroxy-5,8a-dimethyl-1-methylidene-2-oxo-4,5,5a,6,7,8,9,9a-octahydro-3ah-azuleno[6,5-b]furan-9-yl)acetate;Azuleno(6,5-b)furan-2(3H)-one, 4,9-bis(acetyloxy)decahydro-5,7-dihydroxy-4a,8-dimethyl-3-methylene-, (3aS,4R,4aS,5R,7S,7aS,8S,9R,9aR)-;Azuleno(6,5-b)furan-2(3H)-one, 4,9-bis(acetyloxy)decahydro-5,7-dihydroxy-4a,8-dimethyl-3-methylene-, (3aS-(3aalpha,4beta,4abeta,5alpha,7alpha,7aalpha,8alpha,9beta,9abeta))-

Chemical Property of Spathulin

Chemical Property:

• Vapor Pressure: 7.11E-14mmHg at 25°C
• Boiling Point: 539.2°Cat760mmHg
• PKA: 14.09±0.70(Predicted)
• Flash Point: 188.3°C
• PSA: 119.36000
• Density: 1.32g/cm³
• LogP: 0.34530
• XLogP3: 0.9
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 8
• Rotatable Bond Count: 4
• Exact Mass: 382.16276778
• Heavy Atom Count: 27
• Complexity: 687

Purity/Quality:

97% ^*data from raw suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CC1C2C(CC(C2(C(C3C(C1OC(=O)C)OC(=O)C3=C)OC(=O)C)C)O)O
• Isomeric SMILES: C[C@H]1[C@@H]2[C@H](C[C@H]([C@]2([C@@H]([C@H]3[C@H]([C@@H]1OC(=O)C)OC(=O)C3=C)OC(=O)C)C)O)O