Isomammein

Base Information

• Chemical Name: Isomammein
• CAS No.: 478-67-1
• Molecular Formula: C22H28O5
• Molecular Weight: 372.45
• DSSTox Substance ID: DTXSID20197284
• Nikkaji Number: J12.514H
• Wikidata: Q27138330
• Metabolomics Workbench ID: 44558
• ChEMBL ID: CHEMBL1689181
• Mol file: 478-67-1.mol

Synonyms:Isomammein;Mammea B/AA;478-67-1;CHEBI:69986;CHEMBL1689181;Coumarin, 5,7-dihydroxy-6-isovaleryl-8-(3-methyl-2-butenyl)-4-propyl-;2H-Benzopyran-2-one, 5,7-dihydroxy-8-(3-methyl-2-butenyl)-6-(3-methyl-1-oxobutyl)-4-propyl-;4-Propyl-5,7-dihydroxy-6-(3-methylbutanoyl)-8-(3-methyl-2-butenyl)-2H-1-benzopyran-2-one;5,7-Dihydroxy-8-(3-methyl-2-butenyl)-6-(3-methyl-1-oxobutyl)-4-propyl-2H-benzopyran-2-one;5,7-dihydroxy-8-(3-methylbut-2-enyl)-6-(3-methylbutanoyl)-4-propyl-2H-chromen-2-one;5,7-dihydroxy-6-(3-methylbutanoyl)-8-(3-methylbut-2-enyl)-4-propylchromen-2-one;DTXSID20197284;BDBM50483568;Q27138330;5,7-Dihydroxy-6-isovaleryl-8-(3-methyl-2-butenyl)-4-propylcoumarin, 8CI;5,7-dihydroxy-8-(3-methylbut-2-en-1-yl)-6-(3-methylbutanoyl)-4-propyl-2H-chromen-2-one;5,7-Dihydroxy-8-(3-methyl-2-butenyl)-6-(3-methyl-1-oxobutyl)-4-propyl-2H-1-benzopyran-2-one, 9CI

Chemical Property of Isomammein

Chemical Property:

• Vapor Pressure: 4.04E-13mmHg at 25°C
• Boiling Point: 559.4°C at 760 mmHg
• Flash Point: 191.6°C
• PSA: 87.74000
• Density: 1.152g/cm³
• LogP: 4.89420
• XLogP3: 5.5
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 7
• Exact Mass: 372.19367399
• Heavy Atom Count: 27
• Complexity: 614

Purity/Quality:

99% ^*data from raw suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CCCC1=CC(=O)OC2=C1C(=C(C(=C2CC=C(C)C)O)C(=O)CC(C)C)O

Technology Process of Isomammein

There total 8 articles about Isomammein 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: 22.0%

5,7-dihydroxy-6-(3-methylbutyryl)-4-propylcoumarin (98192-61-1) + 3,3-dimethyl-allyl chloride (503-60-6) → mammea B/AA (478-67-1)

Guidance literature:

With potassium hydroxide; at 0 ℃; for 1.5h;

Reference yield:

→ mammea B/AA (478-67-1)

Guidance literature:

With potassium hydroxide; Anschliessend behandeln mit wss. Salzsaeure_.;

DOI:10.1021/ja01547a054

Reference yield:

5,7-dihydroxy-6-(3-methylbutyryl)-4-propylcoumarin (98192-61-1) + prenyl bromide (870-63-3) → mammea B/AA (478-67-1)

Guidance literature:

With potassium hydroxide; In water; at 0 ℃;

DOI:10.1016/S0040-4039(00)98874-9

upstream raw materials:

5,7-dihydroxy-6-(3-methylbutyryl)-4-propylcoumarin

prenyl bromide

3,3-dimethyl-allyl chloride

3,5-dihydroxyphenol

Downstream raw materials:

5-hydroxy-8-(1-hydroxy-1-methyl-ethyl)-6-(3-methyl-butyryl)-4-propyl-8,9-dihydro-furo[2,3-h]chromen-2-one