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13136-04-4 | 7-Oxabicyclo[2.2.1]heptane-2,3-dicarboxylic acid, (2-endo,3-exo)- (8CI,9CI)
CAS No: 13136-04-4 Catalog No: AG000W07 MDL No:
Product Description
Catalog Number:
AG000W07
Chemical Name:
7-Oxabicyclo[2.2.1]heptane-2,3-dicarboxylic acid, (2-endo,3-exo)- (8CI,9CI)
CAS Number:
13136-04-4
Molecular Formula:
C8H10O5
Molecular Weight:
186.1620
IUPAC Name:
(1R,2S,3S,4S)-7-oxabicyclo[2.2.1]heptane-2,3-dicarboxylic acid
InChI:
InChI=1S/C8H10O5/c9-7(10)5-3-1-2-4(13-3)6(5)8(11)12/h3-6H,1-2H2,(H,9,10)(H,11,12)/t3-,4+,5-,6-/m1/s1
InChI Key:
GXEKYRXVRROBEV-JGWLITMVSA-N
SMILES:
OC(=O)[C@@H]1[C@@H]2CC[C@H]([C@H]1C(=O)O)O2
Properties
Complexity:
235
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
4
Defined Bond Stereocenter Count:
0
Exact Mass:
186.053g/mol
Formal Charge:
0
Heavy Atom Count:
13
Hydrogen Bond Acceptor Count:
5
Hydrogen Bond Donor Count:
2
Isotope Atom Count:
0
Molecular Weight:
186.163g/mol
Monoisotopic Mass:
186.053g/mol
Rotatable Bond Count:
2
Topological Polar Surface Area:
83.8A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
-0.5
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