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127311-92-6 | 7-Oxabicyclo[2.2.1]heptane-2,3-dicarboxylic acid, 5-(cyanomethyl)-, (2-exo,3-exo,5-endo)- (9CI)
CAS No: 127311-92-6 Catalog No: AG000WXB MDL No:
Product Description
Catalog Number:
AG000WXB
Chemical Name:
7-Oxabicyclo[2.2.1]heptane-2,3-dicarboxylic acid, 5-(cyanomethyl)-, (2-exo,3-exo,5-endo)- (9CI)
CAS Number:
127311-92-6
Molecular Formula:
C10H11NO5
Molecular Weight:
225.1980
IUPAC Name:
(1R,2R,3S,4S,5S)-5-(cyanomethyl)-7-oxabicyclo[2.2.1]heptane-2,3-dicarboxylic acid
InChI:
InChI=1S/C10H11NO5/c11-2-1-4-3-5-6(9(12)13)7(10(14)15)8(4)16-5/h4-8H,1,3H2,(H,12,13)(H,14,15)/t4-,5+,6-,7-,8-/m0/s1
InChI Key:
BOQFUAFLFCHLMJ-BJNUKLAGSA-N
SMILES:
N#CC[C@H]1C[C@H]2O[C@@H]1[C@H]([C@H]2C(=O)O)C(=O)O
Properties
Complexity:
384
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
5
Defined Bond Stereocenter Count:
0
Exact Mass:
225.064g/mol
Formal Charge:
0
Heavy Atom Count:
16
Hydrogen Bond Acceptor Count:
6
Hydrogen Bond Donor Count:
2
Isotope Atom Count:
0
Molecular Weight:
225.2g/mol
Monoisotopic Mass:
225.064g/mol
Rotatable Bond Count:
3
Topological Polar Surface Area:
108A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
-0.9
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