CID 9862964

Base Information

• Chemical Name: CID 9862964
• CAS No.: 191608-64-7
• Molecular Formula: C₂₁H₂₈O₄
• Molecular Weight: 344.451
• Nikkaji Number: J1.338.732J
• Wikidata: Q77519380
• Metabolomics Workbench ID: 105188
• Mol file: 191608-64-7.mol

Synonyms:F 12509A;F-12509A

Chemical Property of CID 9862964

Chemical Property:

• XLogP3: 4.6
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 2
• Exact Mass: 344.19875937
• Heavy Atom Count: 25
• Complexity: 709

Purity/Quality:

95% ^*data from raw suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

Useful:

• Canonical SMILES: CC1(CCCC2(C1CCC(=C)C2CC3=C(C(=O)C=C(C3=O)O)O)C)C
• Isomeric SMILES: C[C@]12CCCC([C@@H]1CCC(=C)[C@@H]2CC3=C(C(=O)C=C(C3=O)O)O)(C)C

Technology Process of CID 9862964

There total 9 articles about CID 9862964 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: 93.0%

3-[[(1S,4aS,8aS)-decahydro-5,5,8a-trimethyl-2-methylene-1-naphthalenyl]methyl]-2,5-dimethoxy-2,5-cyclohexadiene-1,4-dione (254428-64-3) → (+/-)-F-12509A (191608-64-7)

Guidance literature:

With potassium hydroxide; In water; acetonitrile; for 3h; Heating;

DOI:10.1016/j.tetlet.2007.05.043

Reference yield:

C27H40O5S2 → (+/-)-F-12509A (191608-64-7)

Guidance literature:

Multi-step reaction with 4 steps

1: n-Bu₃SnH; AIBN / benzene / 2 h / 80 °C

2: 100 percent / HCl; AcOH / methanol; H₂O / 24 h / 20 °C

3: 89 percent / salcomine; O₂ / dimethylformamide / 20 h / 20 °C

4: 93 percent / KOH / H₂O; acetonitrile / 3 h / Heating

With hydrogenchloride; potassium hydroxide; 2,2'-azobis(isobutyronitrile); salcomine; oxygen; tri-n-butyl-tin hydride; acetic acid; In methanol; water; N,N-dimethyl-formamide; acetonitrile; benzene;

DOI:10.1016/j.tetlet.2007.05.043

Reference yield:

C25H38O5 (946061-91-2) → (+/-)-F-12509A (191608-64-7)

Guidance literature:

Multi-step reaction with 5 steps

1.1: NaHMDS / tetrahydrofuran / 0.5 h / -78 °C

1.2: tetrahydrofuran / 1 h / -60 °C

1.3: tetrahydrofuran / 2 h / 0 °C

2.1: n-Bu₃SnH; AIBN / benzene / 2 h / 80 °C

3.1: 100 percent / HCl; AcOH / methanol; H₂O / 24 h / 20 °C

4.1: 89 percent / salcomine; O₂ / dimethylformamide / 20 h / 20 °C

5.1: 93 percent / KOH / H₂O; acetonitrile / 3 h / Heating

With hydrogenchloride; potassium hydroxide; 2,2'-azobis(isobutyronitrile); salcomine; oxygen; tri-n-butyl-tin hydride; sodium hexamethyldisilazane; acetic acid; In tetrahydrofuran; methanol; water; N,N-dimethyl-formamide; acetonitrile; benzene;

DOI:10.1016/j.tetlet.2007.05.043

upstream raw materials:

3-[[(1S,4aS,8aS)-decahydro-5,5,8a-trimethyl-2-methylene-1-naphthalenyl]methyl]-2,5-dimethoxy-2,5-cyclohexadiene-1,4-dione

C₂₅H₃₈O₅

C₂₅H₃₈O₄

C₂₃H₃₄O₃