Cas no 110978-97-7 (Benzeneacetonitrile, a-[[6-O-[(2E)-3-(3,4-dihydroxyphenyl)-1-oxo-2-propenyl]-b-D-glucopyranosyl]oxy]-, (aR)- (9CI))
![Benzeneacetonitrile, a-[[6-O-[(2E)-3-(3,4-dihydroxyphenyl)-1-oxo-2-propenyl]-b-D-glucopyranosyl]oxy]-, (aR)- (9CI) structure](https://ossimg.kuujia.com/scimg/111000/110978-97-7x500.png)
110978-97-7 structure
Product Name:Benzeneacetonitrile, a-[[6-O-[(2E)-3-(3,4-dihydroxyphenyl)-1-oxo-2-propenyl]-b-D-glucopyranosyl]oxy]-, (aR)- (9CI)
CAS No:110978-97-7
MF:C23H23NO9
MW:457.430027246475
CID:211090
PubChem ID:6442904
Update Time:2025-04-19
Benzeneacetonitrile, a-[[6-O-[(2E)-3-(3,4-dihydroxyphenyl)-1-oxo-2-propenyl]-b-D-glucopyranosyl]oxy]-, (aR)- (9CI) Chemical and Physical Properties
Names and Identifiers
-
- Benzeneacetonitrile, a-[[6-O-[(2E)-3-(3,4-dihydroxyphenyl)-1-oxo-2-propenyl]-b-D-glucopyranosyl]oxy]-, (aR)- (9CI)
- [(2R,3S,4S,5R,6R)-6-[(R)-cyano(phenyl)methoxy]-3,4,5-trihydroxyoxan-2-yl]methyl (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate
- 110978-97-7
- Grayanin
- Benzeneacetonitrile, alpha-((6-O-(3-(3,4-dihydroxyphenyl)-1-oxo-2-propenyl)-beta-D-glucopyranosyl)oxy)-, (R-(E))-
-
- Inchi： 1S/C23H23NO9/c24-11-17(14-4-2-1-3-5-14)32-23-22(30)21(29)20(28)18(33-23)12-31-19(27)9-7-13-6-8-15(25)16(26)10-13/h1-10,17-18,20-23,25-26,28-30H,12H2/b9-7+/t17-,18+,20+,21-,22+,23+/m0/s1
- InChI Key： HUKWADINTARKBT-DDYRGYEHSA-N
- SMILES： O1[C@H]([C@@H]([C@H]([C@@H]([C@H]1COC(/C=C/C1C=CC(=C(C=1)O)O)=O)O)O)O)O[C@@H](C#N)C1C=CC=CC=1
Computed Properties
- Exact Mass: 457.137281
- Monoisotopic Mass: 457.137281
- Isotope Atom Count: 0
- Hydrogen Bond Donor Count: 5
- Hydrogen Bond Acceptor Count: 10
- Heavy Atom Count: 33
- Rotatable Bond Count: 8
- Complexity: 716
- Covalently-Bonded Unit Count: 1
- Defined Atom Stereocenter Count: 6
- Undefined Atom Stereocenter Count : 0
- Defined Bond Stereocenter Count: 1
- Undefined Bond Stereocenter Count: 0
- Topological Polar Surface Area: 170
- XLogP3: 0.8
Experimental Properties
- Density: 1.51
- Boiling Point: 741.2°C at 760 mmHg
- Flash Point: 402°C
- Refractive Index: 1.671
- PSA: 169.70000
- LogP: 0.74328
Benzeneacetonitrile, a-[[6-O-[(2E)-3-(3,4-dihydroxyphenyl)-1-oxo-2-propenyl]-b-D-glucopyranosyl]oxy]-, (aR)- (9CI) Related Literature
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Huading Zhang,Lee R. Moore,Maciej Zborowski,P. Stephen Williams,Shlomo Margel,Jeffrey J. Chalmers Analyst, 2005,130, 514-527
-
Jason Wan Lab Chip, 2020,20, 4528-4538
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Partha Laskar,Christine Dufès Nanoscale Adv., 2021,3, 6007-6026
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Xiaoming Liu,Zachary D. Hood,Wangda Li,Donovan N. Leonard,Arumugam Manthiram,Miaofang Chi J. Mater. Chem. A, 2021,9, 2111-2119
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