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83807-32-3 | (2S,3S,4S,5R,6R)-6-[(2,6-dinitrophenyl)methoxy]-3,4,5-trihydroxy-oxane-2-carboxylic acid
CAS No: 83807-32-3 Catalog No: AG004WKB MDL No:
Product Description
Catalog Number:
AG004WKB
Chemical Name:
(2S,3S,4S,5R,6R)-6-[(2,6-dinitrophenyl)methoxy]-3,4,5-trihydroxy-oxane-2-carboxylic acid
CAS Number:
83807-32-3
Molecular Formula:
C13H14N2O11
Molecular Weight:
374.2571
IUPAC Name:
(2S,3S,4S,5R,6R)-6-[(2,6-dinitrophenyl)methoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
InChI:
InChI=1S/C13H14N2O11/c16-8-9(17)11(12(19)20)26-13(10(8)18)25-4-5-6(14(21)22)2-1-3-7(5)15(23)24/h1-3,8-11,13,16-18H,4H2,(H,19,20)/t8-,9-,10+,11-,13+/m0/s1
InChI Key:
DUKJFYQWMFYNLN-XPORZQOISA-N
SMILES:
OC(=O)[C@H]1O[C@@H](OCc2c(cccc2[N+](=O)[O-])[N+](=O)[O-])[C@@H]([C@H]([C@@H]1O)O)O
Properties
Complexity:
525
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
5
Defined Bond Stereocenter Count:
0
Exact Mass:
374.06g/mol
Formal Charge:
0
Heavy Atom Count:
26
Hydrogen Bond Acceptor Count:
11
Hydrogen Bond Donor Count:
4
Isotope Atom Count:
0
Molecular Weight:
374.258g/mol
Monoisotopic Mass:
374.06g/mol
Rotatable Bond Count:
4
Topological Polar Surface Area:
208A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
-0.7
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