3,17|A-O-Bis(methoxymethyl)estradiol

Base Information

• Chemical Name: 3,17|A-O-Bis(methoxymethyl)estradiol
• CAS No.: 113680-55-0
• Molecular Formula: C22H32 O4
• Molecular Weight: 360.494
• DSSTox Substance ID: DTXSID70432990
• Nikkaji Number: J1.830.874F
• Wikidata: Q82247132
• Mol file: 113680-55-0.mol

Synonyms:113680-55-0;3,17|A-O-Bis(methoxymethyl)estradiol;3,17beta-O-Bis(methoxymethyl)estradiol;(8R,9S,13S,14S,17S)-3,17-bis(methoxymethoxy)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene;Estra-1,3,5(10)-triene, 3,17-bis(methoxymethoxy)-, (17beta)-;SCHEMBL13321565;DTXSID70432990;3,17?-O-Bis(methoxymethyl)estradiol;AKOS032962582;CS-W018344;3,17 beta -O-Bis(methoxymethyl)estradiol;J-003002;3,17beta-Bis(methoxymethoxy)-1,3,5(10)-estratriene;(8R,9S,13S,14S,17S)-3,17-bis(methoxymethoxy)-13-methyl-7,8,9,11,12,13,14,15,16,17-decahydro-6H-cyclopenta[a]phenanthrene

Chemical Property of 3,17|A-O-Bis(methoxymethyl)estradiol

Chemical Property:

• Vapor Pressure: 0mmHg at 25°C
• Refractive Index: 1.544
• Boiling Point: 463.574°C at 760 mmHg
• Flash Point: 117.61°C
• PSA: 36.92000
• Density: 1.12g/cm³
• LogP: 4.51450
• Solubility.: Chloroform, Dichloromethane, Ethyl Acetate
• XLogP3: 3.5
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 6
• Exact Mass: 360.23005950
• Heavy Atom Count: 26
• Complexity: 469

Purity/Quality:

99% ^*data from raw suppliers

3,17β-O-Bis(methoxymethyl)estradiol ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CC12CCC3C(C1CCC2OCOC)CCC4=C3C=CC(=C4)OCOC
• Isomeric SMILES: C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@@H]2OCOC)CCC4=C3C=CC(=C4)OCOC
• Uses: An analog of 2-Methoxyestradiol as antitumor agents.

Technology Process of 3,17|A-O-Bis(methoxymethyl)estradiol

There total 5 articles about 3,17|A-O-Bis(methoxymethyl)estradiol 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: 97.0%

estradiol (50-28-2) + chloromethyl methyl ether (107-30-2) → (8R,9S,13S,14S,17S)-3,17-bis(methoxymethoxy)-13-methyl-7,8,9,11,12,13,14,15,16,17-decahydro-6H-cyclopenta[a]phenanthrene (113680-55-0)

Guidance literature:

With N-ethyl-N,N-diisopropylamine; In tetrahydrofuran; Heating;

DOI:10.1021/jm9508245

Reference yield: 89.1%

9(11)-Dehydroestradiol (791-69-5) + chloromethyl methyl ether (107-30-2) → (8R,9S,13S,14S,17S)-3,17-bis(methoxymethoxy)-13-methyl-7,8,9,11,12,13,14,15,16,17-decahydro-6H-cyclopenta[a]phenanthrene (113680-55-0)

Guidance literature:

9⁽¹¹⁾-Dehydroestradiol; With N-ethyl-N,N-diisopropylamine; In dichloromethane; at 0 ℃; for 1h;

chloromethyl methyl ether; In dichloromethane; at 20 ℃;

DOI:10.1016/j.ejmech.2017.08.016

Reference yield:

estradiol (50-28-2) → (8R,9S,13S,14S,17S)-3,17-bis(methoxymethoxy)-13-methyl-7,8,9,11,12,13,14,15,16,17-decahydro-6H-cyclopenta[a]phenanthrene (113680-55-0)

Guidance literature:

Multi-step reaction with 2 steps

1.1: 2,3-dicyano-5,6-dichloro-p-benzoquinone / methanol / 4 h / Reflux; Inert atmosphere

2.1: N-ethyl-N,N-diisopropylamine / dichloromethane / 1 h / 0 °C

2.2: 20 °C

With N-ethyl-N,N-diisopropylamine; 2,3-dicyano-5,6-dichloro-p-benzoquinone; In methanol; dichloromethane;

DOI:10.1016/j.ejmech.2017.08.016

upstream raw materials:

estradiol

chloromethyl methyl ether

9⁽¹¹⁾-Dehydroestradiol

Downstream raw materials:

estradiol

(8R,9S,13S,14S,17S)-3,17-bis(methoxymethoxy)-13-methyl-7,8,9,11,12,13,14,15,16,17-decahydro-6H-cyclopenta[a]phenanthren-2-ol

2-Iodoestradiol

2-O-benzyloxyestradiol-3,17β-O,O-bissulfamate

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