Neoisostegane

Base Information

• Chemical Name: Neoisostegane
• CAS No.: 87084-98-8
• Molecular Formula: C₂₃H₂₆O₇
• Molecular Weight: 414.455
• DSSTox Substance ID: DTXSID201007328
• Nikkaji Number: J2.783.532E
• Wikidata: Q27107513
• ChEMBL ID: CHEMBL483208
• Mol file: 87084-98-8.mol

Synonyms:3a,4,13,13a-tetrahydro-5,6,7,10,11-pentamethoxydibenzo(4,5:6,7)-cycloocta(1,2-c)furan-3(1H)-one;neoisostegane

Chemical Property of Neoisostegane

Chemical Property:

• Vapor Pressure: 3.36E-15mmHg at 25°C
• Boiling Point: 618°C at 760 mmHg
• Flash Point: 268.1°C
• Density: 1.207g/cm³
• XLogP3: 3.6
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 7
• Rotatable Bond Count: 5
• Exact Mass: 414.16785316
• Heavy Atom Count: 30
• Complexity: 598

Purity/Quality:

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

Useful:

• Canonical SMILES: COC1=C(C=C2C(=C1)CC3COC(=O)C3CC4=C(C(=C(C=C42)OC)OC)OC)OC
• Isomeric SMILES: COC1=C(C=C2C(=C1)C[C@H]3COC(=O)[C@@H]3CC4=C(C(=C(C=C42)OC)OC)OC)OC

Technology Process of Neoisostegane

There total 1 articles about Neoisostegane 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: 22.0%

copper diacetate (142-71-2) + (3R*,4R*)-3-(2,3,4-trimethoxybenzyl)-4-(3,4-dimethoxybenzyl)-4,5-dihydro-2(3H)-furanone (105544-84-1,117327-24-9,129099-61-2) → (+/-)-neoisostegane (87084-98-8,105616-49-7) + (3S,4S)-4-(2-Acetyl-4,5-dimethoxy-benzyl)-3-(5-acetyl-4-hydroxy-2,3-dimethoxy-benzyl)-dihydro-furan-2-one

Guidance literature:

With boron trifluoride diethyl etherate; trifluoroacetic acid; trifluoroacetic anhydride; In dichloromethane; for 24h; Ambient temperature;

DOI:10.1016/S0040-4020(01)87949-7

upstream raw materials:

copper diacetate

(3R*,4R*)-3-(2,3,4-trimethoxybenzyl)-4-(3,4-dimethoxybenzyl)-4,5-dihydro-2(3H)-furanone