Clavulone I

Base Information

• Chemical Name: Clavulone I
• CAS No.: 85700-42-1
• Molecular Formula: C₂₅H₃₄O₇
• Molecular Weight: 446.541
• DSSTox Substance ID: DTXSID40415215
• Metabolomics Workbench ID: 2976
• Nikkaji Number: J227.731J
• Wikidata: Q27116194
• Mol file: 85700-42-1.mol

Synonyms:Clavulone I;85700-42-1;methyl (Z,4R,7E)-4-acetyloxy-7-[(2S)-2-acetyloxy-2-[(Z)-oct-2-enyl]-5-oxocyclopent-3-en-1-ylidene]hept-5-enoate;methyl 4R,12S-diacetoxy-9-oxo-5Z,7E,10Z,13Z-prostatetraenoate-cyclo[8,12];Claviridenone d;CHEBI:34642;DTXSID40415215;LMFA03120001;Q27116194;methyl (4R,5Z,7E,14Z)-4,12-bis(acetyloxy)-9-oxo-12alpha-prosta-5,7,10,14-tetraen-1-oate

Chemical Property of Clavulone I

Chemical Property:

• PSA: 95.97000
• LogP: 4.32130
• XLogP3: 4.3
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 7
• Rotatable Bond Count: 16
• Exact Mass: 446.23045342
• Heavy Atom Count: 32
• Complexity: 788

Purity/Quality:

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CCCCCC=CCC1(C=CC(=O)C1=CC=CC(CCC(=O)OC)OC(=O)C)OC(=O)C
• Isomeric SMILES: CCCCC/C=C\C[C@@]\1(C=CC(=O)/C1=C/C=C\[C@@H](CCC(=O)OC)OC(=O)C)OC(=O)C

Technology Process of Clavulone I

There total 3 articles about Clavulone I 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:

claviridenone-a (85611-86-5,85700-42-1,85700-43-2,85700-44-3,90243-68-8,90243-69-9,90243-70-2,99528-92-4,104196-32-9) → claviridenone-d (85611-86-5,85700-42-1,85700-43-2,85700-44-3,90243-68-8,90243-69-9,90243-70-2,99528-92-4,104196-32-9) + claviridenone-c (85611-86-5,85700-42-1,85700-43-2,85700-44-3,90243-68-8,90243-69-9,90243-70-2,99528-92-4,104196-32-9) + clavulone III (85611-86-5,85700-42-1,85700-43-2,85700-44-3,90243-68-8,90243-69-9,90243-70-2,99528-92-4,104196-32-9)

Guidance literature:

In benzene; for 40h; Irradiation; other claviridenones;

DOI:10.1016/S0040-4039(00)85831-1

Reference yield:

claviridenone-a (85611-86-5,85700-42-1,85700-43-2,85700-44-3,90243-68-8,90243-69-9,90243-70-2,99528-92-4,104196-32-9) → claviridenone-d (85611-86-5,85700-42-1,85700-43-2,85700-44-3,90243-68-8,90243-69-9,90243-70-2,99528-92-4,104196-32-9) + claviridenone-c (85611-86-5,85700-42-1,85700-43-2,85700-44-3,90243-68-8,90243-69-9,90243-70-2,99528-92-4,104196-32-9) + clavulone III (85611-86-5,85700-42-1,85700-43-2,85700-44-3,90243-68-8,90243-69-9,90243-70-2,99528-92-4,104196-32-9)

Guidance literature:

In benzene; for 40h; Irradiation; other claviridenones;

DOI:10.1016/S0040-4039(00)85831-1

Reference yield:

claviridenone-a (85611-86-5,85700-42-1,85700-43-2,85700-44-3,90243-68-8,90243-69-9,90243-70-2,99528-92-4,104196-32-9) → claviridenone-d (85611-86-5,85700-42-1,85700-43-2,85700-44-3,90243-68-8,90243-69-9,90243-70-2,99528-92-4,104196-32-9) + claviridenone-c (85611-86-5,85700-42-1,85700-43-2,85700-44-3,90243-68-8,90243-69-9,90243-70-2,99528-92-4,104196-32-9) + clavulone III (85611-86-5,85700-42-1,85700-43-2,85700-44-3,90243-68-8,90243-69-9,90243-70-2,99528-92-4,104196-32-9)

Guidance literature:

In benzene; for 40h; Irradiation; other claviridenones;

DOI:10.1016/S0040-4039(00)85831-1

upstream raw materials:

claviridenone-a

Downstream raw materials:

5E,7E-Clavulone II

5E,7Z-Clavulone III

Benzoic acid (Z)-(R)-4-[(2R,5R)-5-(tert-butyl-dimethyl-silanyloxy)-2-hydroxy-2-((Z)-oct-2-enyl)-cyclopent-(Z)-ylidene]-1-[3-(tert-butyl-dimethyl-silanyloxy)-propyl]-but-2-enyl ester

methyl 4-acetoxy-5-oxopentanoate

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