1-Isomangostin

Base Information

• Chemical Name: 1-Isomangostin
• CAS No.: 19275-44-6
• Molecular Formula: C24H26O6
• Molecular Weight: 410.47
• ChEMBL ID: CHEMBL481309
• DSSTox Substance ID: DTXSID50415165
• Metabolomics Workbench ID: 44142
• Nikkaji Number: J2.300.766E
• Wikidata: Q27105323
• Mol file: 19275-44-6.mol

Synonyms:1-isomangostin

Chemical Property of 1-Isomangostin

Chemical Property:

• Vapor Pressure: 1.16E-15mmHg at 25°C
• Melting Point: 155-156 °C
• Refractive Index: 1.604
• Boiling Point: 613.9 °C at 760 mmHg
• PKA: 7.28±0.40(Predicted)
• Flash Point: 211.5 °C
• PSA: 89.13000
• Density: 1.257g/cm³
• LogP: 4.97830
• XLogP3: 5.1
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 3
• Exact Mass: 410.17293854
• Heavy Atom Count: 30
• Complexity: 683

Purity/Quality:

99%, ^*data from raw suppliers

1-Isomangostin ≥98% ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CC(=CCC1=C(C(=CC2=C1C(=O)C3=C(O2)C=C(C4=C3OC(CC4)(C)C)O)O)OC)C

Technology Process of 1-Isomangostin

There total 6 articles about 1-Isomangostin 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: 65.0%

α-mangostin (6147-11-1) → 3-isomangostin (19275-46-8) + 1-isomangostin (19275-44-6)

Guidance literature:

With toluene-4-sulfonic acid; In benzene; for 0.5h; Reflux; Dean-Stark;

DOI:10.1016/j.bmcl.2020.127494

Reference yield: 29.0%

α-mangostin (6147-11-1) → 1-isomangostin hydrate (26063-95-6) + 1-isomangostin (19275-44-6)

Guidance literature:

With boron trifluoride diethyl etherate; In dichloromethane; at 0 - 20 ℃; for 14h; Reagent/catalyst;

DOI:10.1080/14786419.2014.986729

Reference yield: 27.0%

α-mangostin (6147-11-1) → 3,4-dihydro-5,9-dihydroxy-7-(3-hydroxy-3-methylbutyl)-8-methoxy-2,2-dimethyl-2H,6H-pyrano[3,2-b]xanthen-6-one (26063-96-7) + 1-isomangostin hydrate (26063-95-6) + 3-isomangostin (19275-46-8) + 1-isomangostin (19275-44-6)

Guidance literature:

With toluene-4-sulfonic acid; In dichloromethane; toluene; at 0 - 20 ℃; for 24h;

DOI:10.1080/14786419.2014.986729

upstream raw materials:

α-mangostin

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