Cas no 94139-22-7 (Sucrose hexalaurate)
Sucrose hexalaurate structure
Product Name:Sucrose hexalaurate
CAS No:94139-22-7
MF:C84H154O17
MW:1436.11138963699
CID:812030
Update Time:2023-08-03
Sucrose hexalaurate Chemical and Physical Properties
Names and Identifiers
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- Sucrose hexalaurate
- [(2R,3R,4S,5S)-5-[(2R,3R,4S,5R,6R)-3,4-di(dodecanoyloxy)-5-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-di(dodecanoyloxy)-5-(dodecanoyloxymethyl)oxolan-2-yl]methyl dodecanoate
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- Inchi： 1S/C84H154O17/c1-7-13-19-25-31-37-43-49-55-61-72(86)93-68-71-79(96-74(88)63-57-51-45-39-33-27-21-15-9-3)82(99-77(91)66-60-54-48-42-36-30-24-18-12-6)84(100-71,69-94-73(87)62-56-50-44-38-32-26-20-14-8-2)101-83-81(98-76(90)65-59-53-47-41-35-29-23-17-11-5)80(78(92)70(67-85)95-83)97-75(89)64-58-52-46-40-34-28-22-16-10-4/h70-71,78-83,85,92H,7-69H2,1-6H3/t70-,71-,78-,79-,80+,81-,82+,83-,84+/m1/s1
- InChI Key： XJJOPPNDHZIDHA-WGURRDFWSA-N
- SMILES： O1[C@H](COC(CCCCCCCCCCC)=O)[C@H]([C@@H]([C@]1(COC(CCCCCCCCCCC)=O)O[C@@H]1[C@@H]([C@H]([C@@H]([C@@H](CO)O1)O)OC(CCCCCCCCCCC)=O)OC(CCCCCCCCCCC)=O)OC(CCCCCCCCCCC)=O)OC(CCCCCCCCCCC)=O
Computed Properties
- Exact Mass: 1435.119
- Monoisotopic Mass: 1435.119
- Isotope Atom Count: 0
- Hydrogen Bond Donor Count: 2
- Hydrogen Bond Acceptor Count: 17
- Heavy Atom Count: 101
- Rotatable Bond Count: 77
- Complexity: 2000
- Covalently-Bonded Unit Count: 1
- Defined Atom Stereocenter Count: 9
- Undefined Atom Stereocenter Count : 0
- Defined Bond Stereocenter Count: 0
- Undefined Bond Stereocenter Count: 0
- Topological Polar Surface Area: 226
Experimental Properties
- Density: 1.04
- Boiling Point: 1115.8°Cat760mmHg
- Flash Point: 255.1°C
- Refractive Index: 1.502
Sucrose hexalaurate Related Literature
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Alexandre Vimont,Arnaud Travert,Philippe Bazin,Jean-Claude Lavalley,Marco Daturi,Christian Serre,Gérard Férey,Sandrine Bourrelly,Philip L. Llewellyn Chem. Commun., 2007, 3291-3293
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Norihito Fukui,Keisuke Fujimoto,Hideki Yorimitsu,Atsuhiro Osuka Dalton Trans., 2017,46, 13322-13341
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Denis V. Korchagin,Elena A. Yureva,Alexander V. Akimov,Eugenii Ya. Misochko,Gennady V. Shilov,Artem D. Talantsev,Roman B. Morgunov,Alexander A. Shakin,Sergey M. Aldoshin,Boris S. Tsukerblat Dalton Trans., 2017,46, 7540-7548
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Andreas Nenning,Manuel Holzmann,Jürgen Fleig,Alexander K. Opitz Mater. Adv., 2021,2, 5422-5431
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