6-Oxoestradiol diacetate

Base Information

• Chemical Name: 6-Oxoestradiol diacetate
• CAS No.: 3434-45-5
• Molecular Formula: C22H26O5
• Molecular Weight: 370.4388
• NSC Number: 56953
• UNII: KM28U73H67
• Nikkaji Number: J131.325H
• Wikidata: Q27148952
• Mol file: 3434-45-5.mol

Synonyms:6-Oxoestradiol diacetate;6-Oxo-17beta-estradiol diacetate;3434-45-5;NSC-56953;6-Oxoestradiol diacetate, (-)-;KM28U73H67;UNII-KM28U73H67;6-Ketoestradiol-3,17beta-diacetate;Estra-1,3,5(10)-trien-6-one, 3,17-bis(acetyloxy)-, (17.beta.)-;Estra-1,3,5(10)-trien-6-one, 3,17-bis(acetyloxy)-, (17beta)-;3,17beta-Diacetoxyestra-1,3,5(10)-trien-6-one;(17beta)-3,17-Bis(acetyloxy)estra-1,3,5(10)-trien-6-one;Estra-1,3,5(10)-trien-6-one,3,17-bis(acetyloxy)-,(17beta)-;SCHEMBL5190949;CHEBI:79815;NSC56953;[(8R,9S,13S,14S,17S)-3-acetyloxy-13-methyl-6-oxo-8,9,11,12,14,15,16,17-octahydro-7H-cyclopenta[a]phenanthren-17-yl] acetate;6-OXO-17.BETA.-ESTRADIOL DIACETATE;6-KETOESTRADIOL-3,17.BETA.-DIACETATE;3,17beta-Diacetoxvestra-1,3,5(10)-trien-6-one;Q27148952;3,17beta-Dihydroxyestra-1,3,5(10)-trien-6-one diacetate;17-(Acetyloxy)-6-oxoestra-1,3,5(10)-trien-3-yl acetate #;Estra-1,5(10)-trien-6-one, 3,17-bis(acetyloxy)-, (17.beta.)-;(17.BETA.)-3,17-BIS(ACETYLOXY)ESTRA-1,3,5(10)-TRIEN-6-ONE;ESTRA-1,3,5(10)-TRIEN-6-ONE,3,17-BIS(ACETYLOXY)-,(17.BETA.)-

Chemical Property of 6-Oxoestradiol diacetate

Chemical Property:

• Vapor Pressure: 9.74E-10mmHg at 25°C
• Boiling Point: 489.7°Cat760mmHg
• Flash Point: 212.9°C
• PSA: 69.67000
• Density: 1.23g/cm³
• LogP: 4.03990
• XLogP3: 3.5
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 4
• Exact Mass: 370.17802393
• Heavy Atom Count: 27
• Complexity: 643

Purity/Quality:

99.90% ^*data from raw suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CC(=O)OC1CCC2C1(CCC3C2CC(=O)C4=C3C=CC(=C4)OC(=O)C)C
• Isomeric SMILES: CC(=O)O[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC(=O)C4=C3C=CC(=C4)OC(=O)C)C

Technology Process of 6-Oxoestradiol diacetate

There total 11 articles about 6-Oxoestradiol diacetate 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: 100.0%

17β-acetoxy-3-hydroxy-1,3,5(10)-estratriene-6-one (6599-92-4) + acetic anhydride (108-24-7) → 6-oxo-3,17β-estradiol diacetate (3434-45-5)

Guidance literature:

With pyridine; for 3h; Ambient temperature;

DOI:10.1080/00397919608004657

Reference yield: 78.14%

estradiol-3,17-diacetate (1474-52-8,3434-88-6,21610-94-6,99946-40-4) → 6-oxo-3,17β-estradiol diacetate (3434-45-5)

Guidance literature:

With chromium(VI) oxide; acetic acid; In ethyl acetate; at 20 ℃; for 28h;

DOI:10.1016/j.bmc.2005.04.009

Reference yield: 23.0%

→ 6-oxo-3,17β-estradiol diacetate (3434-45-5)

Guidance literature:

upstream raw materials:

estradiol-3,17-diacetate

acetic anhydride

17β-acetoxy-3-hydroxy-1,3,5(10)-estratriene-6-one

19-nortestosterone

Downstream raw materials:

6α-hydroxyestradiol

3,6,17-Triacetat v. 6α-Hydroxyoestradiol

estratriene-(1,3,5(10))-triyl-(3,6β,17β)-triacetate

17β-acetoxy-3-hydroxy-1,3,5(10)-estratriene-6-one