CID 3036892

Base Information

• Chemical Name: CID 3036892
• CAS No.: 22338-69-8
• Molecular Formula: C₂₀H₃₀O₃
• Molecular Weight: 318.456
• ChEMBL ID: CHEMBL2402444
• Mol file: 22338-69-8.mol

Synonyms:grandifloric acid

Chemical Property of CID 3036892

Chemical Property:

• Vapor Pressure: 7.7E-11mmHg at 25°C
• Melting Point: 226-228 °C
• Boiling Point: 470.7°Cat760mmHg
• PKA: 4.65±0.60(Predicted)
• Flash Point: 252.6°C
• PSA: 57.53000
• Density: 1.16g/cm³
• LogP: 4.01090
• XLogP3: 3.9
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 1
• Exact Mass: 318.21949481
• Heavy Atom Count: 23
• Complexity: 569

Purity/Quality:

Grandifloricacid 95+% ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CC12CCCC(C1CCC34C2CCC(C3)C(=C)C4O)(C)C(=O)O
• Isomeric SMILES: C[C@@]12CCC[C@@]([C@H]1CC[C@]34[C@H]2CC[C@@H](C3)C(=C)[C@@H]4O)(C)C(=O)O

Technology Process of CID 3036892

There total 13 articles about CID 3036892 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: 90.0%

(15S)-15-acetoxy-ent-kaur-16-en-19-oic acid → 15α-hydroxy-ent-kaur-16-en-19-oic acid (22338-69-8)

Guidance literature:

15α-acetoxy-ent-kaurenic acid; With sodium carbonate; In methanol; for 24h; Reflux;

With water;

DOI:10.1016/j.bmc.2009.11.064

Reference yield: 17.0%

kaurenoic acid + acetic acid (64-19-7,77671-22-8) → 15α-hydroxy-ent-kaur-16-en-19-oic acid (22338-69-8) + (16Z)-17-bromo-ent-kaur-16-en-19-oic acid + (16E)-17-bromo-ent-kaur-16-en-19-oic acid + (16S)-16-acetoxy-17-bromo-ent-kaur-19-oic acid + (15S)-15-acetoxy-ent-kaur-16-en-19-oic acid

Guidance literature:

With sodium periodate; lithium bromide; at 95 ℃; for 18h;

DOI:10.1134/S1070428021120058

Reference yield:

15α-cinnamoyloxy-kaur-16-en-19-oic acid → 15α-hydroxy-ent-kaur-16-en-19-oic acid (22338-69-8)

Guidance literature:

With potassium hydroxide; In ethanol; at 100 ℃; for 1h;

DOI:10.1016/0031-9422(80)83044-5

upstream raw materials:

ent-15α-acetoxy-kaur-16-en-19-oic acid

kaurenoic acid

ent-15β-hydroxykaur-16-ene-19-oic acid 15-angelate

acetic acid

Downstream raw materials:

methyl ent-15-oxokaur-16-en-19-oate