1-Allyl-catellagic Acid Diethyl Ether

Base Information

• Chemical Name: 1-Allyl-catellagic Acid Diethyl Ether
• CAS No.: 216374-59-3
• Molecular Formula: C19H14O6
• Molecular Weight: 338.31
• DSSTox Substance ID: DTXSID70443566
• Nikkaji Number: J1.054.405J
• Wikidata: Q82261453
• Mol file: 216374-59-3.mol

Synonyms:1-Allyl-catellagic Acid Diethyl Ether;216374-59-3;7,14-dimethoxy-5-prop-2-enyl-2,9-dioxatetracyclo[6.6.2.04,16.011,15]hexadeca-1(14),4(16),5,7,11(15),12-hexaene-3,10-dione;AGN-PC-0N8V9K;DTXSID70443566;PIHIBRXZERHUOE-UHFFFAOYSA-N;CS-T-47558;3,8-Dimethoxy-1-(2-propenyl)-[1]benzopyrano[5,4,3-cde][1]benzopyran-5,10-dione;FT-0661504;1-Allyl-3,8-dimethoxy[1]benzopyrano[5,4,3-cde][1]benzopyran-5,10-dione

Chemical Property of 1-Allyl-catellagic Acid Diethyl Ether

Chemical Property:

• Melting Point: 280-300 °C (decomp)
• Boiling Point: 557.8±50.0 °C(Predicted)
• PSA: 78.88000
• Density: 1.381±0.06 g/cm3(Predicted)
• LogP: 3.23610
• Solubility.: DMSO
• XLogP3: 3.5
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 4
• Exact Mass: 338.07903816
• Heavy Atom Count: 25
• Complexity: 574

Purity/Quality:

97% ^*data from raw suppliers

1-Allyl-catellagicAcidDiethylEther ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

Useful:

• Canonical SMILES: COC1=C2C3=C(C=C1)C(=O)OC4=C(C=C(C(=C34)C(=O)O2)CC=C)OC

Technology Process of 1-Allyl-catellagic Acid Diethyl Ether

There total 7 articles about 1-Allyl-catellagic Acid Diethyl Ether 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: 94.0%

methyl 10-(allyloxy)-4,9-dimethoxy-6-oxo-6H-benzo[c]chromene-1-carboxylate (1173188-31-2) → 3,8-dimethoxy-1-(prop-2-enyl)[1]benzopyrano[5,4,3-cde][1]benzopyran-5,10-dione (216374-59-3)

Guidance literature:

at 210 - 220 ℃; for 0.833333h; Inert atmosphere;

DOI:10.1055/s-0029-1217393

Reference yield: 82.0%

allyltributylstanane (24850-33-7) + 1-Iodo-3,8-dimethoxy-chromeno[5,4,3-cde]chromene-5,10-dione (216374-58-2) → 3,8-dimethoxy-1-(prop-2-enyl)[1]benzopyrano[5,4,3-cde][1]benzopyran-5,10-dione (216374-59-3)

Guidance literature:

With tetrakis(triphenylphosphine) palladium⁽⁰⁾; In 1,4-dioxane; for 14h; Heating;

DOI:10.1021/jo981099j

Reference yield:

Isovanillic acid (645-08-9,74309-78-7) → 3,8-dimethoxy-1-(prop-2-enyl)[1]benzopyrano[5,4,3-cde][1]benzopyran-5,10-dione (216374-59-3)

Guidance literature:

Multi-step reaction with 6 steps

1: 1.) dicyclohexylcarbodiimide, N-hydroxysuccinimide / 1) THF, acetonitrile, rt, 12 h; 2) THF, CH₃CM, reflux, 2 h

2: 1.) NaOH, Adogen 464 / 1) CH₂Cl₂, water, rt, 30 min; 2) CH₂Cl₂, water, 0 deg C, 1 h

3: 1.) n-BuLi, 2.) I₂ / 1) THF, pentane, -60 deg C, 2 h; 2) THF, pentane, -60 deg C --> rt, 1 h

4: 66 percent / copper bronze / dimethylformamide / 3 h / Heating

5: 1.) n-BuLi, 2.) I₂ / 1) THF, pentane, -60 deg C, 2 h; 2) THF, pentane, -60 deg C --> rt, 1 h

6: 82 percent / tetrakis(triphenylphosphine)palladium⁽⁰⁾ / dioxane / 14 h / Heating

With sodium hydroxide; 1-hydroxy-pyrrolidine-2,5-dione; tetrakis(triphenylphosphine) palladium⁽⁰⁾; n-butyllithium; adogen 464; iodine; copper; dicyclohexyl-carbodiimide; In 1,4-dioxane; N,N-dimethyl-formamide;

DOI:10.1021/jo981099j

upstream raw materials:

allyltributylstanane

1-Iodo-3,8-dimethoxy-chromeno[5,4,3-cde]chromene-5,10-dione

Isovanillic acid

3-Hydroxy-4-methoxy-N-propyl-benzamide

Downstream raw materials:

taspine

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