Cesamet

Base Information

• Chemical Name: Cesamet
• CAS No.: 56496-90-3
• Molecular Formula: C24H36O3
• Molecular Weight: 372.54
• DSSTox Substance ID: DTXSID80860624
• Nikkaji Number: J3.021.138C
• Wikidata: Q419079,Q27087822
• Pharos Ligand ID: LNU79R715U7P
• ChEMBL ID: CHEMBL2218896
• Mol file: 56496-90-3.mol

Synonyms:Cesamet;Lilly 109514;LY 109514;nabilone;nabilone, (6aR-trans)-isomer;nabilone, (6aS-trans)-isomer;nabilone, (cis-(+-))-isomer;nabilone, (trans-(+-))-isomer

Chemical Property of Cesamet

Chemical Property:

• Boiling Point: 457.4°Cat760mmHg
• Flash Point: 145.4°C
• PSA: 46.53000
• Density: 1.029g/cm³
• LogP: 6.26400
• XLogP3: 6.4
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 6
• Exact Mass: 372.26644501
• Heavy Atom Count: 27
• Complexity: 524

Purity/Quality:

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CCCCCCC(C)(C)C1=CC(=C2C3CC(=O)CCC3C(OC2=C1)(C)C)O
• Recent ClinicalTrials: A Phase IV Trial of Cesamet? Given With Standard Antiemetic Therapy for Chemotherapy-induced Nausea and Vomiting

Technology Process of Cesamet

There total 9 articles about Cesamet which guide to synthetic route it. The literature collected by LookChem mainly comes from the sharing of users and the free literature resources found by Internet computing technology. We keep the original model of the professional version of literature to make it easier and faster for users to retrieve and use. At the same time, we analyze and calculate the most feasible synthesis route with the highest yield for your reference as below:

synthetic route:

Reference yield: 42.0%

4-(2,6-dihydroxy-4-[1',1'-dimethylheptyl]phenyl)-6,6-dimethylbicyclo[3.1.1]heptan-2-one (66933-01-5) → dl-trans-1-hydroxy-3-(1,1-dimethyl-heptyl)-6,6-dimethyl-6,6a,7,8,10,10a-hexahydro-9H-dibenzo[b,d]-pyran-9-one (56496-90-3)

Guidance literature:

With tin(IV) chloride; In chloroform; at 25 ℃; for 21h;

DOI:10.1016/j.bmc.2005.11.023

Reference yield:

3-(1',1'-dimethylheptyl)-7,8-dihydro-1-hydroxyspiro[9H-dibenzo-[ b,d]pyran-9,2'-[ 1,3]-dioxolan]-6(10H)-one (56469-13-7) → dl-trans-1-hydroxy-3-(1,1-dimethyl-heptyl)-6,6-dimethyl-6,6a,7,8,10,10a-hexahydro-9H-dibenzo[b,d]-pyran-9-one (56496-90-3) + dl-3-(1',1'-dimethylheptyl)-6,6a,7,8-tetrahydro-1-hydroxy-6,6-dimethyl-9H-dibenzo[b,d]-pyran-9-one (56469-14-8)

Guidance literature:

With hydrogenchloride;

Reference yield:

4-(1-hydroxy-1-methylethyl)-1-methoxy-1,4-cyclohexadiene (61597-37-3) + 5-(1',1'-dimethyl-n-heptyl)-1,3-dihydroxybenzene (56469-10-4) + trifluoroborane diethyl ether (109-63-7) → dl-trans-1-hydroxy-3-(1,1-dimethyl-heptyl)-6,6-dimethyl-6,6a,7,8,10,10a-hexahydro-9H-dibenzo[b,d]-pyran-9-one (56496-90-3)

Guidance literature:

With hydrogenchloride; In benzene;

upstream raw materials:

4-(2,6-dihydroxy-4-[1',1'-dimethylheptyl]phenyl)-6,6-dimethylbicyclo[3.1.1]heptan-2-one

3-(1',1'-dimethylheptyl)-7,8-dihydro-1-hydroxyspiro[9H-dibenzo-[ b,d]pyran-9,2'-[ 1,3]-dioxolan]-6(10H)-one

4-(1-hydroxy-1-methylethyl)-1-methoxy-1,4-cyclohexadiene

5-(1',1'-dimethyl-n-heptyl)-1,3-dihydroxybenzene

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