CID 3086477

Base Information

• Chemical Name: CID 3086477
• CAS No.: 102382-31-0
• Molecular Formula: C47H34 O32
• Molecular Weight: 1110.77
• Mol file: 102382-31-0.mol

Synonyms:102382-31-0;(3,6a,9',10',11',14',15',16',30',31',35',36'-Dodecahydroxy-2',5,7',19',27',40'-hexaoxospiro[3,3a-dihydro-2H-furo[3,2-b]furan-6,38'-3,6,20,23,26,37,41-heptaoxanonacyclo[34.2.2.18,12.132,35.01,34.04,22.05,25.013,18.028,33]dotetraconta-8,10,12(42),13,15,17,28,30,32-nonaene]-24'-yl) 3,4,5-trihydroxybenzoate;beta-D-Glucopyranose, cyclic 3,6-(4,4',5,5',6,6'-hexahydroxy(1,1'-biphenyl)-2,2'-dicarboxylate) cyclic 2-5:4-4-(1,3'a,4,4a,5',6',6'a,9a-octahydro-1,3'a,6',7,8,9a-hexahydro-2',11-dioxospiro(1,4-ethano-3H-pyrano(3,4-b)benzofuran-3,3'(2'H)-furo(3,2-b)furan)-4,5-dicarboxylate) 1-(3,4,5-trihydroxybenzoate), stereoisomer

Chemical Property of CID 3086477

Chemical Property:

• Boiling Point: °Cat760mmHg
• Flash Point: °C
• PSA: 515.24000
• Density: 2.3g/cm³
• LogP: -2.86960
• XLogP3: -2.8
• Hydrogen Bond Donor Count: 15
• Hydrogen Bond Acceptor Count: 32
• Rotatable Bond Count: 3
• Exact Mass: 1110.1033189
• Heavy Atom Count: 79
• Complexity: 2570

Purity/Quality:

99.90% ^*data from raw suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: C1C(C2C(O1)(C3(C(=O)O2)C45CC(=O)C(O3)(C6(C4C7=C(O6)C(=C(C=C7C(=O)OC8C9C(C(COC(=O)C1=CC(=C(C(=C1C1=CC(=C(C(=C1O)O)O)C(=O)O9)O)O)O)OC8OC(=O)C1=CC(=C(C(=C1)O)O)O)OC5=O)O)O)O)O)O)O

Technology Process of CID 3086477

There total 2 articles about CID 3086477 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:

geraniin (60976-49-0) + isoascorbic acid (89-65-6,98966-42-8) → elaeocarpusin (102382-31-0)

Guidance literature:

In methanol; water; at 37 ℃; for 15h;

DOI:10.3987/R-1986-07-1841

Reference yield:

geraniin (81905-83-1) + ascorbic acid (50-81-7,98966-42-8) → elaeocarpusin (102382-31-0)

Guidance literature:

In methanol; water; for 15h; Ambient temperature;

DOI:10.1248/cpb.34.4075

Reference yield:

elaeocarpusin (102382-31-0) → geraniin (81905-83-1) + geraniin (60976-49-0)

Guidance literature:

In water; at 37 ℃; for 18h; Yield given. Yields of byproduct given. Title compound not separated from byproducts;

DOI:10.1248/cpb.34.4075

upstream raw materials:

geraniin

isoascorbic acid

geraniin

ascorbic acid

Downstream raw materials:

geraniin

geraniin

geraniin

C₆₁H₆₂O₃₂

Refernces

• 1、 Okuda,Yoshida,Hatano,et al.. "Constituents of Geranium thunbergii SIEB. et ZUCC. XIII. Isolation of water-soluble tannins by centrifugal partition chromatography, and biomimetic synthesis of elaeocarpusin". . p. 4075 - 4082. Retrieved 2007/10/02.