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Home > Other Heterocycles > 847946-95-6
847946-95-6 | (1S,4S)-1-(2-HYDROXYETHYL)-7,7-DIMETHYL-BICYCLO[2.2.1]HEPTANE-2,3-DIONE
CAS No: 847946-95-6 Catalog No: AG004XFO MDL No:
Product Description
Catalog Number:
AG004XFO
Chemical Name:
(1S,4S)-1-(2-HYDROXYETHYL)-7,7-DIMETHYL-BICYCLO[2.2.1]HEPTANE-2,3-DIONE
CAS Number:
847946-95-6
Molecular Formula:
C11H16O3
Molecular Weight:
196.2429
IUPAC Name:
(1S,4S)-1-(2-hydroxyethyl)-7,7-dimethylbicyclo[2.2.1]heptane-2,3-dione
InChI:
InChI=1S/C11H16O3/c1-10(2)7-3-4-11(10,5-6-12)9(14)8(7)13/h7,12H,3-6H2,1-2H3/t7-,11-/m1/s1
InChI Key:
QNCIMAMUXGXBPL-RDDDGLTNSA-N
SMILES:
OCC[C@]12CC[C@@H](C2(C)C)C(=O)C1=O
Properties
Complexity:
306
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
2
Defined Bond Stereocenter Count:
0
Exact Mass:
196.11g/mol
Formal Charge:
0
Heavy Atom Count:
14
Hydrogen Bond Acceptor Count:
3
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
196.246g/mol
Monoisotopic Mass:
196.11g/mol
Rotatable Bond Count:
2
Topological Polar Surface Area:
54.4A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
0.7
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