Procurcumadiol

Base Information

• Chemical Name: Procurcumadiol
• CAS No.: 129673-90-1
• Molecular Formula: C15H22 O3
• Molecular Weight: 250.33
• ChEMBL ID: CHEMBL2386512
• DSSTox Substance ID: DTXSID601317278
• Metabolomics Workbench ID: 128720
• Wikidata: Q105160970

Synonyms:PROCURCUMADIOL;129673-90-1;(3S,3aR,8aS)-3,3a-dihydroxy-3,8-dimethyl-5-(propan-2-ylidene)-1,2,3,3a,4,5,6,8a-octahydroazulen-6-one;6(1H)-Azulenone, 2,3,3a,7,8,8a-hexahydro-1,8a-dihydroxy-1,4-dimethyl-7-(1-methylethylidene)-, (1S,3aS,8aR)-;5-Hydroxyprocurcumenol;CHEMBL2386512;DTXSID601317278;HY-N12592;AKOS040763737;TS-10176;1ST180338;CS-0997678;(3S,3aR,8aS)-3,3a-dihydroxy-3,8-dimethyl-5-propan-2-ylidene-1,2,4,8a-tetrahydroazulen-6-one

Chemical Property of Procurcumadiol

Chemical Property:

• Melting Point: 150-150.5 °C(Solv: benzene (71-43-2))
• Boiling Point: 380.5±42.0 °C(Predicted)
• PKA: 13.56±0.60(Predicted)
• PSA: 57.53000
• Density: 1.163±0.06 g/cm3(Predicted)
• LogP: 2.13400
• XLogP3: 1.3
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 0
• Exact Mass: 250.15689456
• Heavy Atom Count: 18
• Complexity: 456

Purity/Quality:

≥98% ^*data from raw suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CC1=CC(=O)C(=C(C)C)CC2(C1CCC2(C)O)O
• Isomeric SMILES: CC1=CC(=O)C(=C(C)C)C[C@]2([C@H]1CC[C@]2(C)O)O

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