Cas no 22660-96-4 (Benzeneacetonitrile, a,4-bis(b-D-glucopyranosyloxy)-, (aS)- (9CI))
22660-96-4 structure
Product Name:Benzeneacetonitrile, a,4-bis(b-D-glucopyranosyloxy)-, (aS)- (9CI)
CAS No:22660-96-4
MF:C20H27NO12
MW:473.427887201309
CID:268527
PubChem ID:656521
Update Time:2025-04-19
Benzeneacetonitrile, a,4-bis(b-D-glucopyranosyloxy)-, (aS)- (9CI) Chemical and Physical Properties
Names and Identifiers
-
- Benzeneacetonitrile, a,4-bis(b-D-glucopyranosyloxy)-, (aS)- (9CI)
- (2S)-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-[4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]acetonitrile
- 22660-96-4
- CHEBI:8525
- C08339
- (Hexopyranosyloxy)[4-(hexopyranosyloxy)phenyl]acetonitrile
- Proteacin
- Q27108099
- (2S)-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-2-[4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxyphenyl]acetonitrile
- DTXSID80945324
- AC1LCV4J
-
- Inchi： 1S/C20H27NO12/c21-5-10(31-20-18(29)16(27)14(25)12(7-23)33-20)8-1-3-9(4-2-8)30-19-17(28)15(26)13(24)11(6-22)32-19/h1-4,10-20,22-29H,6-7H2/t10-,11-,12-,13-,14-,15+,16+,17-,18-,19-,20-/m1/s1
- InChI Key： RJPLGQRRNXUSQI-UUGBRMIUSA-N
- SMILES： O1[C@H]([C@@H]([C@H]([C@@H]([C@H]1CO)O)O)O)O[C@H](C#N)C1C=CC(=CC=1)O[C@H]1[C@@H]([C@H]([C@@H]([C@@H](CO)O1)O)O)O
Computed Properties
- Exact Mass: 473.153
- Monoisotopic Mass: 473.153
- Isotope Atom Count: 0
- Hydrogen Bond Donor Count: 8
- Hydrogen Bond Acceptor Count: 13
- Heavy Atom Count: 33
- Rotatable Bond Count: 7
- Complexity: 667
- Covalently-Bonded Unit Count: 1
- Defined Atom Stereocenter Count: 11
- Undefined Atom Stereocenter Count : 0
- Defined Bond Stereocenter Count: 0
- Undefined Bond Stereocenter Count: 0
- XLogP3: -2.7
- Topological Polar Surface Area: 223?2
Experimental Properties
- Density: 1.66
- Boiling Point: 793.6°Cat760mmHg
- Flash Point: 433.8°C
- Refractive Index: 1.671
Benzeneacetonitrile, a,4-bis(b-D-glucopyranosyloxy)-, (aS)- (9CI) Related Literature
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Min Kim,Jae-Joon Lee,Tengling Ye,Panagiotis E. Keivanidis,Kilwon Cho J. Mater. Chem. C, 2020,8, 1686-1696
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J. Matthew Kurley,Phillip W. Halstenberg,Abbey McAlister,Stephen Raiman,Richard T. Mayes RSC Adv., 2019,9, 25602-25608
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Hanie Hashtroudi,Ian D. R. Mackinnon J. Mater. Chem. C, 2020,8, 13108-13126
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Ana G. Neo,Ana Bornadiego,Jesús Díaz,Stefano Marcaccini,Carlos F. Marcos Org. Biomol. Chem., 2013,11, 6546-6555
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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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