Atractylenolide II

Base Information

• Chemical Name: Atractylenolide II
• CAS No.: 73069-14-4
• Molecular Formula: C15H20O2
• Molecular Weight: 232.323
• ChEMBL ID: CHEMBL485805
• DSSTox Substance ID: DTXSID301315809
• Metabolomics Workbench ID: 138429
• Nikkaji Number: J11.965B
• Wikidata: Q63398440
• Mol file: 73069-14-4.mol

Synonyms:atractylenolide II

Chemical Property of Atractylenolide II

Chemical Property:

• Vapor Pressure: 0mmHg at 25°C
• Melting Point: 150-152 °C(Solv: ethyl ether (60-29-7))
• Boiling Point: 383.745oC at 760 mmHg
• Flash Point: 161.253oC
• PSA: 26.30000
• Density: 1.092g/cm3
• LogP: 3.38470
• XLogP3: 2.9
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 0
• Exact Mass: 232.146329876
• Heavy Atom Count: 17
• Complexity: 432

Purity/Quality:

≥98% ^*data from raw suppliers

AtractylenolideII ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CC1=C2CC3C(=C)CCCC3(CC2OC1=O)C
• Isomeric SMILES: CC1=C2C[C@H]3C(=C)CCC[C@@]3(C[C@@H]2OC1=O)C

Technology Process of Atractylenolide II

There total 27 articles about Atractylenolide II 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: 63.0%

1,3-dimethoxypropan-2-one (18664-32-9) + (+/-)-8a-methyl-5-methylene-octahydro-naphthalen-2(1H)-one (3241-65-4,42246-07-1,71883-98-2,74364-44-6) → 4aα,5,6,7,8,8a,9,9aβ-octahydro-3-methyl-5-methylenenaphtho<2,3-b>furan-2(4H)-one (3241-66-5,16641-51-3,73069-14-4,74111-89-0,94163-11-8)

Guidance literature:

With tributyl-amine; titanium tetrachloride; In dichloromethane; at -78 - 20 ℃; for 17h;

DOI:10.1016/j.tetlet.2015.08.045

Reference yield: 57.0%

isoalantolactone (470-17-7) + 1-fluoro-4-iodo-2-methylbenzene (452-68-6) → Asterolide (73069-14-4) + (3aR,4aS,8aR,9aR,E)-3-(3-methyl-4-fluorobenzylidene)-8a-methyl-5-methylidenedecahydronaphtho[2,3-b]furan-2(3H)-one (1265907-76-3) + (4aS,8aR,9aS)-3-(3-methyl-4-fluorobenzyl)-8a-methyl-5-methylidene-4a,5,6,7,8,9,9a-octahydronaphtho[2,3-b]furan-2(4H)-one (1265907-86-5)

Guidance literature:

With palladium diacetate; triethylamine; tris-(o-tolyl)phosphine; In N,N-dimethyl-formamide; at 120 ℃; Inert atmosphere; Molecular sieve;

DOI:10.1134/S1070428010110199

Reference yield: 35.0%

(+/-)-atractylon (3484-43-3,6989-21-5,98309-94-5) → (+/-)-3,8a-dimethyl-5-methylene-4,4a,5,6,7,8,8a,9-octahydronaphtho[2,3-b]furan-2(3H)-one + 4aα,5,6,7,8,8a,9,9aβ-octahydro-3-methyl-5-methylenenaphtho<2,3-b>furan-2(4H)-one (3241-66-5,16641-51-3,73069-14-4,74111-89-0,94163-11-8) + 9a-hydroxy-3,8a-dimethyl-5-methylene-4a,5,6,7,8,8a,9,9a-octahydro-4H-naphtho[2,3-b]furan-2-one (94204-13-4) + (+/-)-3,8a,3',8'a-tetramethyl-5,5'-dimethylene-4,4a,5,6,7,8,8a,9,4',4'a,5',6',7',8',8'a,9'-hexadecahydro-[9a,9'a]bi[naphtho[2,3-b]furanyl]-2,2'-dione (182426-37-5)

Guidance literature:

With air; In methanol; at 20 ℃; for 840h; Further byproducts given;

DOI:10.1021/jo0488053

upstream raw materials:

isoalantolactone

1-fluoro-4-iodo-2-methylbenzene

(3aR,4aS,8aR,9aS)-3,8a-Dimethyl-5-methylene-3-phenylsulfanyl-decahydro-naphtho[2,3-b]furan-2-one

(+/-)-atractylon

Downstream raw materials:

(+/-)-atractylon

(+/-)-3,8a,3',8'a-tetramethyl-5,5'-dimethylene-4,4a,5,6,7,8,8a,9,4',4'a,5',6',7',8',8'a,9'-hexadecahydro-[9a,9'a]bi[naphtho[2,3-b]furanyl]-2,2'-dione

3,8a-dimethyl-5-methylene-4a,5,6,7,8,8a-hexahydro-4H-naphtho[2,3-b]furan-2-one

3,8a,3',8'a-tetramethyl-5,5'-dimethylene-4,4a,5,6,7,8,8a,9,4',4'a,5',6',7',8',8'a,9'-hexadecahydro[9a,9'a]bi[naphtho[2,3-b]furanyl]-2,2'-dione

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