3'-O-Methylbatatasin III

Base Information

• Chemical Name: 3'-O-Methylbatatasin III
• CAS No.: 101330-69-2
• Molecular Formula: C16H18O3
• Molecular Weight: 258.317
• DSSTox Substance ID: DTXSID40331921
• Nikkaji Number: J721.456A
• Wikidata: Q82096680
• Metabolomics Workbench ID: 27981
• ChEMBL ID: CHEMBL477124

Synonyms:3'-O-Methylbatatasin III;101330-69-2;3-methoxy-5-[2-(3-methoxyphenyl)ethyl]phenol;Phenol, 3-methoxy-5-[2-(3-methoxyphenyl)ethyl]-;3-Methoxy-5-(3-methoxyphenethyl)phenol;CHEMBL477124;DTXSID40331921;CHEBI:137813;3-hydroxy-3',5-dimethoxybibenzyl;HY-N8175;LMPK13090040;AKOS040760219;MS-23645;PD167301;CS-0140259;E88631;A901636

Chemical Property of 3'-O-Methylbatatasin III

Chemical Property:

• XLogP3: 3.7
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 5
• Exact Mass: 258.125594432
• Heavy Atom Count: 19
• Complexity: 256

Purity/Quality:

99%, ^*data from raw suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

Useful:

• Canonical SMILES: COC1=CC=CC(=C1)CCC2=CC(=CC(=C2)OC)O

Technology Process of 3'-O-Methylbatatasin III

There total 2 articles about 3'-O-Methylbatatasin III 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:

(3-(benzyloxy)-5-methoxybenzyl)triphenylphosphonium bromide (54922-80-4) → 3-[2-(3-methoxyphenyl)ethyl]-5-methoxyphenol (101330-69-2)

Guidance literature:

Multi-step reaction with 2 steps

1: 75 percent / NaH / tetrahydrofuran

2: 41 percent / H₂ / Pd/C / ethyl acetate

With hydrogen; sodium hydride; palladium on activated charcoal; In tetrahydrofuran; ethyl acetate; 1: Wittig reaction;

DOI:10.1021/np030303h

Reference yield:

3',5-dimethoxybibenzyl-3-O-β-D-glucopyranoside → 3-[2-(3-methoxyphenyl)ethyl]-5-methoxyphenol (101330-69-2)

Guidance literature:

In methanol; water; at 37 ℃; for 5h; β-glucosidase presence;

DOI:10.1016/S0031-9422(96)00758-3

Reference yield:

diazomethane (186581-53-3,908094-01-9,334-88-3) + 3-[2-(3-methoxyphenyl)ethyl]-5-methoxyphenol (101330-69-2) → 1,3-dimethoxy-5-(3-methoxyphenethyl)benzene (101330-71-6)

Guidance literature:

In diethyl ether; at 5 ℃;

DOI:10.1016/S0031-9422(00)85509-0

upstream raw materials:

(3-(benzyloxy)-5-methoxybenzyl)triphenylphosphonium bromide

Downstream raw materials:

1,3-dimethoxy-5-(3-methoxyphenethyl)benzene

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