Secalonic acid E

Base Information

• Chemical Name: Secalonic acid E
• CAS No.: 51152-25-1
• Molecular Formula: C32H30O14
• Molecular Weight: 638.5722
• UNII: OT6407B96O
• Nikkaji Number: J11.191K
• Wikidata: Q27285830
• Mol file: 51152-25-1.mol

Synonyms:Secalonic acid E;51152-25-1;UNII-OT6407B96O;OT6407B96O;(3R-(3alpha,4alpha,7(3'R*,4'R*,4'aS*)))-Dimethyl 2,2',3,3',4,4',9,9'-octahydro-1,1',4,4',8,8'-hexahydroxy-3,3'-dimethyl-9,9'-dioxo-(7,7'-Bi-4aH-xanthene)-4a,4'a-dicarboxylate;(7,7'-Bi-4aH-xanthene)-4a,4'a-dicarboxylic acid, 2,2',3,3',4,4',9,9'-octahydro-1,1',4,4',8,8'-hexahydroxy-3,3'-dimethyl-9,9'-dioxo-, dimethyl ester, (3R-(3alpha,4alpha,7(3'R*,4'R*,4'aS*)))-;C32-H30-O14;Q27285830;(7,7'-BI-4AH-XANTHENE)-4A,4'A-DICARBOXYLIC ACID, 2,2',3,3',4,4',9,9'-OCTAHYDRO-1,1',4,4',8,8'-HEXAHYDROXY-3,3'-DIMETHYL-9,9'-DIOXO-, DIMETHYL ESTER, (3R-(3.ALPHA.,4.ALPHA.,4A.BETA.,7(3'R*,4'R*,4'AS*)))-

Chemical Property of Secalonic acid E

Chemical Property:

• Boiling Point: 846°Cat760mmHg
• Flash Point: 273.6°C
• Density: 1.67g/cm³
• XLogP3: 3.1
• Hydrogen Bond Donor Count: 6
• Hydrogen Bond Acceptor Count: 14
• Rotatable Bond Count: 5
• Exact Mass: 638.16355563
• Heavy Atom Count: 46
• Complexity: 1300

Purity/Quality:

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CC1CC(=O)C2=C(C3=C(C=CC(=C3O)C4=C(C5=C(C=C4)OC6(C(C(CC(=O)C6=C5O)C)O)C(=O)OC)O)OC2(C1O)C(=O)OC)O
• Isomeric SMILES: C[C@@H]1CC(=O)C2=C(C3=C(C=CC(=C3O)C4=C(C5=C(C=C4)O[C@@]6([C@@H]([C@@H](CC(=O)C6=C5O)C)O)C(=O)OC)O)O[C@@]2([C@@H]1O)C(=O)OC)O

Technology Process of Secalonic acid E

There total 3 articles about Secalonic acid E 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:

C34H34O14 → secalonic acid A (35287-69-5,35287-70-8,35287-71-9,35287-72-0,51152-25-1,60687-07-2,70223-89-1) + penicillixanthone A

Guidance literature:

Multi-step reaction with 2 steps

1: hydrogenchloride / methanol; water / 0.5 h / 60 °C / Inert atmosphere

2: dimethyl sulfoxide / 13 h / 20 °C

With hydrogenchloride; In methanol; water; dimethyl sulfoxide;

DOI:10.1021/jacs.5b09825

Reference yield:

Secalonsaeure A (2615-62-5) → secalonic acid A (35287-69-5,35287-70-8,35287-71-9,35287-72-0,51152-25-1,60687-07-2,70223-89-1) + penicillixanthone A

Guidance literature:

In dimethyl sulfoxide; at 20 ℃; for 13h;

DOI:10.1021/jacs.5b09825

Reference yield:

C29H44O7Sn → secalonic acid A (35287-69-5,35287-70-8,35287-71-9,35287-72-0,51152-25-1,60687-07-2,70223-89-1) + penicillixanthone A

Guidance literature:

Multi-step reaction with 3 steps

1: copper(l) chloride; copper dichloride / N,N-dimethyl acetamide / 12 h / 20 °C / Inert atmosphere

2: hydrogenchloride / methanol; water / 0.5 h / 60 °C / Inert atmosphere

3: dimethyl sulfoxide / 13 h / 20 °C

With hydrogenchloride; copper(l) chloride; copper dichloride; In methanol; N,N-dimethyl acetamide; water; dimethyl sulfoxide;

DOI:10.1021/jacs.5b09825

upstream raw materials:

Secalonsaeure A