CID 3083689

Base Information

• Chemical Name: CID 3083689
• CAS No.: 1254-85-9
• Molecular Formula: C₂₆H₃₀O₅
• Molecular Weight: 422.521
• DSSTox Substance ID: DTXSID60925124
• Mol file: 1254-85-9.mol

Synonyms:cedrelone

Chemical Property of CID 3083689

Chemical Property:

• Vapor Pressure: 0mmHg at 25°C
• Melting Point: 204 °C
• Boiling Point: 584.2°Cat760mmHg
• PKA: 8.59±0.70(Predicted)
• Flash Point: 307.1°C
• PSA: 80.04000
• Density: 1.3g/cm³
• LogP: 4.89330
• XLogP3: 3.7
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 1
• Exact Mass: 422.20932405
• Heavy Atom Count: 31
• Complexity: 976

Purity/Quality:

98% ^*data from raw suppliers

Cedrelone 95+% ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CC1(C(=O)C=CC2(C1=C(C(=O)C3(C2CCC4(C35C(O5)CC4C6=COC=C6)C)C)O)C)C
• Isomeric SMILES: C[C@@]12CC[C@@H]3C4(C=CC(=O)C(C4=C(C(=O)C3(C15C(O5)C[C@H]2C6=COC=C6)C)O)(C)C)C

Technology Process of CID 3083689

There total 6 articles about CID 3083689 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: 82.0%

Cedrelone acetate (96658-03-6) → cedrelone (1254-85-9)

Guidance literature:

With ethylenediamine; In methanol; for 0.0833333h; Microwave irradiation;

DOI:10.1080/10286020.2010.507545

Reference yield:

Cedrelonacetat (96658-03-6) → Cedrelon (1254-85-9)

Guidance literature:

With sodium hydroxide; In methanol; for 0.666667h; Heating;

Reference yield:

Acetic acid (3S,8R,10R,13S,14R,15R,17S)-17-furan-3-yl-3-hydroxy-4,4,8,10,13-pentamethyl-7-oxo-3,4,7,8,9,10,11,12,13,15,16,17-dodecahydro-20-oxa-cyclopropa[14,15]cyclopenta[a]phenanthren-6-yl ester (120768-68-5) → Cedrelon (1254-85-9)

Guidance literature:

Multi-step reaction with 2 steps

1: 980 mg / CrO₃-pyridine / Heating

2: 2N NaOH / methanol / 0.67 h / Heating

With sodium hydroxide; chromium trioxide-pyridine complex; In methanol;

upstream raw materials:

Cedrelone acetate

Cedrelonacetat

Acetic acid (3S,8R,10R,13S,14R,15R,17S)-17-furan-3-yl-3-hydroxy-4,4,8,10,13-pentamethyl-7-oxo-3,4,7,8,9,10,11,12,13,15,16,17-dodecahydro-20-oxa-cyclopropa[14,15]cyclopenta[a]phenanthren-6-yl ester

6-acetoxy-7α-hydroxy-3-oxo-14β,15β-epoxymeliac-1,5-diene