2-Hydroxy-4-methoxy-3-(3-methyl-2-butenyl)-6-(2-phenylethenyl)benzoic acid

Base Information

• Chemical Name: 2-Hydroxy-4-methoxy-3-(3-methyl-2-butenyl)-6-(2-phenylethenyl)benzoic acid
• CAS No.: 87402-84-4
• Molecular Formula: C21H22O4
• Molecular Weight: 338.403
• DSSTox Substance ID: DTXSID701315168
• Nikkaji Number: J2.753.200D
• Metabolomics Workbench ID: 48529
• ChEMBL ID: CHEMBL3596977

Synonyms:3-hydroxy-4-prenyl-5-methoxystilbene-2-carboxylic acid;cajanin stilbene acid;cajaninstilbene acid

Chemical Property of 2-Hydroxy-4-methoxy-3-(3-methyl-2-butenyl)-6-(2-phenylethenyl)benzoic acid

Chemical Property:

• Melting Point: 166-168 °C
• PSA: 66.76000
• LogP: 4.77810
• XLogP3: 5.8
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 6
• Exact Mass: 338.15180918
• Heavy Atom Count: 25
• Complexity: 486

Purity/Quality:

99% ^*data from raw suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CC(=CCC1=C(C=C(C(=C1O)C(=O)O)C=CC2=CC=CC=C2)OC)C
• Isomeric SMILES: CC(=CCC1=C(C=C(C(=C1O)C(=O)O)/C=C/C2=CC=CC=C2)OC)C

Technology Process of 2-Hydroxy-4-methoxy-3-(3-methyl-2-butenyl)-6-(2-phenylethenyl)benzoic acid

There total 23 articles about 2-Hydroxy-4-methoxy-3-(3-methyl-2-butenyl)-6-(2-phenylethenyl)benzoic acid 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: 95.0%

(E)-2-acetoxy-4-methoxy-3-(3-methylbut-2-en-1-yl)-6-styrylbenzoic acid → (E)-2-hydroxy-4-methoxy-3-(3-methylbut-2-en-1-yl)-6-styrylbenzoic acid (87402-84-4)

Guidance literature:

With potassium carbonate; In methanol; at 20 ℃; for 8h;

DOI:10.1021/acs.jnatprod.8b00315

Reference yield: 90.0%

(E)-methyl 2-hydroxy-4-methoxy-3-(3-methylbut-2-en-1-yl)-6-styrylbenzoate (1363155-62-7) → (E)-2-hydroxy-4-methoxy-3-(3-methylbut-2-en-1-yl)-6-styrylbenzoic acid (87402-84-4)

Guidance literature:

With water; sodium hydroxide; for 2h; Reflux;

Reference yield: 90.0%

(E)-methyl 2-acetoxy-4-methoxy-3-(3-methylbut-2-en-1-yl)-6-styrylbenzoate → (E)-2-hydroxy-4-methoxy-3-(3-methylbut-2-en-1-yl)-6-styrylbenzoic acid (87402-84-4)

Guidance literature:

With water; sodium hydroxide; In tetrahydrofuran; at 50 ℃; for 32h; Inert atmosphere;

DOI:10.1021/ol503135u

upstream raw materials:

7-hydroxy-5-methoxy-6-(3-methylbut-2-enyl)-3H-benzo[c]thiophen-1-one

benzaldehyde

methyl 2,4-dimethoxy-6-methylbenzoate

2-bromomethyl-4,6-dimethoxy-benzoic acid methyl ester

Downstream raw materials:

(E)-methyl 2-hydroxy-4-methoxy-3-(3-methylbut-2-en-1-yl)-6-styrylbenzoate

2-methoxy-3-isopentenyl-4-methoxy-6-[(E)-styryl]benzoic acid

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