3-Methoxyestra-1,3,5(10),6-tetraen-17-one

Base Information

• Chemical Name: 3-Methoxyestra-1,3,5(10),6-tetraen-17-one
• CAS No.: 17253-36-0
• Molecular Formula: C19H22 O2
• Molecular Weight: 282.382
• European Community (EC) Number: 241-287-4
• Nikkaji Number: J318.189H
• Mol file: 17253-36-0.mol

Synonyms:3-Methoxyestra-1,3,5(10),6-tetraen-17-one;17253-36-0;(8R,9S,13S,14S)-3-methoxy-13-methyl-9,11,12,14,15,16-hexahydro-8H-cyclopenta[a]phenanthren-17-one;EINECS 241-287-4;SCHEMBL11670719;NS00051631

Chemical Property of 3-Methoxyestra-1,3,5(10),6-tetraen-17-one

Chemical Property:

• Vapor Pressure: 8.97E-08mmHg at 25°C
• Boiling Point: 435.1°Cat760mmHg
• Flash Point: 190.4°C
• PSA: 26.30000
• Density: 1.124g/cm³
• LogP: 4.20100
• XLogP3: 3.7
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 1
• Exact Mass: 282.161979940
• Heavy Atom Count: 21
• Complexity: 468

Purity/Quality:

99% ^*data from raw suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CC12CCC3C(C1CCC2=O)C=CC4=C3C=CC(=C4)OC
• Isomeric SMILES: C[C@]12CC[C@H]3[C@H]([C@@H]1CCC2=O)C=CC4=C3C=CC(=C4)OC

Technology Process of 3-Methoxyestra-1,3,5(10),6-tetraen-17-one

There total 15 articles about 3-Methoxyestra-1,3,5(10),6-tetraen-17-one 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: 96.0%

3-methoxy-17-oxoestra-1,3,5(10),6-tetraen-6-yl triflate (130593-50-9) → 3-O-methyl-estra-1,3,5(10),6-tetraen-17-one (17253-36-0)

Guidance literature:

With formic acid; triethylamine; palladium diacetate; triphenylphosphine; In N,N-dimethyl-formamide; at 60 ℃; for 1.5h;

Reference yield: 90.0%

6-dehydroestrone (2208-12-0) + dimethyl sulfate (77-78-1) → 3-O-methyl-estra-1,3,5(10),6-tetraen-17-one (17253-36-0)

Guidance literature:

With potassium hydroxide; In methanol; 1.) room temp., 12 h, 2.) reflux, 1 h;

DOI:10.1021/jo00277a045

Reference yield: 30.0%

C19H22O3 + 2,2-Dimethyl-1,3-propanediol (126-30-7) → C29H42O4 + C29H42O5 + 3-O-methyl-estra-1,3,5(10),6-tetraen-17-one (17253-36-0)

Guidance literature:

With toluene-4-sulfonic acid; In benzene; Reflux;

DOI:10.3184/030823410X12753214605445

upstream raw materials:

3-methoxy-17-oxoestra-1,3,5⁽¹⁰⁾,6-tetraen-6-yl triflate

6-dehydroestrone

dimethyl sulfate

methanol

Downstream raw materials:

14-dehydroequilenin-3-methylether

14-dehydro-17β-dihydroequilenin-3-methylether

3-O-methylequilinine

d-Isoequilenin methylether

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