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Home > Other Heterocycles > 246870-52-0
246870-52-0 | Bicyclo[2.2.1]heptan-2-one, 3-benzoyl-1,7,7-trimethyl-, (1R,3R,4R)-
CAS No: 246870-52-0 Catalog No: AG002P14 MDL No:
Product Description
Catalog Number:
AG002P14
Chemical Name:
Bicyclo[2.2.1]heptan-2-one, 3-benzoyl-1,7,7-trimethyl-, (1R,3R,4R)-
CAS Number:
246870-52-0
Molecular Formula:
C17H20O2
Molecular Weight:
256.3395
IUPAC Name:
(1R,3R,4R)-3-benzoyl-1,7,7-trimethylbicyclo[2.2.1]heptan-2-one
InChI:
InChI=1S/C17H20O2/c1-16(2)12-9-10-17(16,3)15(19)13(12)14(18)11-7-5-4-6-8-11/h4-8,12-13H,9-10H2,1-3H3/t12-,13-,17+/m1/s1
InChI Key:
IVDVAMTYPIOUEQ-XNJGSVPQSA-N
SMILES:
O=C([C@@H]1C(=O)[C@]2(C([C@@H]1CC2)(C)C)C)c1ccccc1
Properties
Complexity:
417
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
3
Defined Bond Stereocenter Count:
0
Exact Mass:
256.146g/mol
Formal Charge:
0
Heavy Atom Count:
19
Hydrogen Bond Acceptor Count:
2
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
256.345g/mol
Monoisotopic Mass:
256.146g/mol
Rotatable Bond Count:
2
Topological Polar Surface Area:
34.1A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
3.8
Literature
| Title | Journal |
|---|---|
| A class II aldolase mimic. | The Journal of organic chemistry 20060623 |
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