Aloesone

Base Information

• Chemical Name: Aloesone
• CAS No.: 40738-40-7
• Molecular Formula: C13H12O4
• Molecular Weight: 232.236
• UNII: 5O7KO4M2YY
• DSSTox Substance ID: DTXSID20193721
• Nikkaji Number: J398.272F
• Wikidata: Q27126933
• Metabolomics Workbench ID: 60834
• Mol file: 40738-40-7.mol

Synonyms:aloesone

Chemical Property of Aloesone

Chemical Property:

• PSA: 67.51000
• LogP: 1.93850
• XLogP3: 1.2
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 2
• Exact Mass: 232.07355886
• Heavy Atom Count: 17
• Complexity: 372

Purity/Quality:

97% ^*data from raw suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CC1=CC(=CC2=C1C(=O)C=C(O2)CC(=O)C)O

Technology Process of Aloesone

There total 2 articles about Aloesone 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:

2-acetonyl-8-(6-O-coumaroyl-β-D-glucopyranosyl)-7-hydroxy-5-methylchromone → 7-hydroxy-5-methyl-2-(2-oxopropyl)-4H-1-benzopyran-4-one (40738-40-7) + (Z)-p-coumaric acid (501-98-4,4501-31-9,7400-08-0,50940-26-6) + p-Coumaric Acid (7400-08-0,50940-26-6) + 2-(2'-hydroxypropyl)-5-methyl-7-hydroxychromone (104871-04-7)

Guidance literature:

In dimethyl sulfoxide; at 37 ℃; for 72h; Yield given. Further byproducts given. Yields of byproduct given; anaerobic incubation with a bacterial mixture from human feces, PYF medium;

DOI:10.1248/cpb.39.704

Reference yield:

ethyl orselinate (2524-37-0) → 7-hydroxy-5-methyl-2-(2-oxopropyl)-4H-1-benzopyran-4-one (40738-40-7)

Guidance literature:

Multi-step reaction with 4 steps

1: 60 percent / triethylamine / CH₂Cl₂ / 48 h / Ambient temperature

2: 1.) sodium hydride / 1.) benzene, 80 deg C, 1 h, 2.) benzene, a) 35 deg C, b) 45 to 50 deg C, 1 h

3: 65 percent / piperidine / toluene / 5 h / Heating

4: 95 percent / 0.2 N HCl / dioxane / 6 h / 80 °C

With piperidine; hydrogenchloride; sodium hydride; triethylamine; In 1,4-dioxane; dichloromethane; toluene;

Reference yield: 85.0%

7-hydroxy-5-methyl-2-(2-oxopropyl)-4H-1-benzopyran-4-one (40738-40-7) + phenylhydrazine (100-63-0) → C19H18N2O3

Guidance literature:

7-hydroxy-5-methyl-2-(2-oxopropyl)-4H-1-benzopyran-4-one; phenylhydrazine; With benzenesulfonic acid; In butan-1-ol; at 25 ℃; for 1h;

With sodium acetate; In butan-1-ol; for 2h; pH=8; Reagent/catalyst;

upstream raw materials:

ethyl orselinate

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