beta-Cyclocostunolide

Base Information

• Chemical Name: beta-Cyclocostunolide
• CAS No.: 2221-82-1
• Molecular Formula: C15H20 O2
• Molecular Weight: 232.3181
• DSSTox Substance ID: DTXSID60331766
• Nikkaji Number: J15.095I
• Wikidata: Q27108625
• ChEMBL ID: CHEMBL4759939
• Mol file: 2221-82-1.mol

Synonyms:beta-Cyclocostunolide;2221-82-1;CID 442192;(3aS,5aR,9aS,9bS)-5a-methyl-3,9-dimethylidene-3a,4,5,6,7,8,9a,9b-octahydrobenzo[g][1]benzofuran-2-one;(3aS,5aR,9aS,9bS)-5a-methyl-3,9-dimethylene-3a,4,5,6,7,8,9a,9b-octahydrobenzo[g]benzofuran-2-one;C09384;CHEMBL4759939;SCHEMBL15941718;CHEBI:10364;DTXSID60331766;Naphtho[1,2-b]furan-2(3H)-one, decahydro-5a-methyl-3,9-dimethylene-, (3aS,5aR,9aS,9bS)-;Q27108625

Chemical Property of beta-Cyclocostunolide

Chemical Property:

• Vapor Pressure: 1.63E-05mmHg at 25°C
• Boiling Point: 364.9°Cat760mmHg
• Flash Point: 152.7°C
• PSA: 26.30000
• Density: 1.07g/cm³
• LogP: 3.24060
• XLogP3: 3.6
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 0
• Exact Mass: 232.146329876
• Heavy Atom Count: 17
• Complexity: 409

Purity/Quality:

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CC12CCCC(=C)C1C3C(CC2)C(=C)C(=O)O3
• Isomeric SMILES: C[C@]12CCCC(=C)[C@@H]1[C@@H]3[C@@H](CC2)C(=C)C(=O)O3

Technology Process of beta-Cyclocostunolide

There total 10 articles about beta-Cyclocostunolide 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: 52.0%

costunolide (553-21-9) → (3aS,5aR,9aS,9bS)-5a-Methyl-3,9-dimethylene-decahydro-naphtho[1,2-b]furan-2-one (2221-82-1) + α-cyclocostunolide (24164-19-0) + α-cyclocostunolide (2221-81-0)

Guidance literature:

With toluene-4-sulfonic acid; In dichloromethane; at 20 ℃; for 4h;

DOI:10.1021/acs.jafc.9b03098

Reference yield: 50.0%

costunolide (553-21-9,94163-01-6,104527-18-6,107493-54-9,125356-45-8,125514-73-0,139343-84-3) → (3aS,5aR,9aS,9bS)-5a-Methyl-3,9-dimethylene-decahydro-naphtho[1,2-b]furan-2-one (2221-82-1)

Guidance literature:

With thionyl chloride; In pyridine;

DOI:10.1246/cl.1980.1461

Reference yield: 36.0%

costunolide (553-21-9) → (3aS,5aR,9aS,9bS)-5a-Methyl-3,9-dimethylene-decahydro-naphtho[1,2-b]furan-2-one (2221-82-1) + α-cyclocostunolide (2221-81-0)

Guidance literature:

With toluene-4-sulfonic acid; In dichloromethane; at 20 ℃; Inert atmosphere;

DOI:10.1016/j.bmcl.2020.127399

upstream raw materials:

costunolide

acetic anhydride

costunolide

costunolide

Downstream raw materials:

α-cyclocostunolide

6α-hydroxycostic acid methyl ester

2-((1S,2S,4aR,8R,8aS)-1-Hydroxy-8-methoxy-4a,8-dimethyl-decahydro-naphthalen-2-yl)-acrylic acid methyl ester

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