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Home > Other Heterocycles > 10334-26-6
10334-26-6 | (1R,4S)-1,7,7-Trimethylbicyclo[2.2.1]heptane-2,3-dione
CAS No: 10334-26-6 Catalog No: AG003BHL MDL No:MFCD00064160
Product Description
Catalog Number:
AG003BHL
Chemical Name:
(1R,4S)-1,7,7-Trimethylbicyclo[2.2.1]heptane-2,3-dione
CAS Number:
10334-26-6
Molecular Formula:
C10H14O2
Molecular Weight:
166.2170
MDL Number:
MFCD00064160
IUPAC Name:
(1R,4S)-1,7,7-trimethylbicyclo[2.2.1]heptane-2,3-dione
InChI:
InChI=1S/C10H14O2/c1-9(2)6-4-5-10(9,3)8(12)7(6)11/h6H,4-5H2,1-3H3/t6-,10+/m1/s1
InChI Key:
VNQXSTWCDUXYEZ-LDWIPMOCSA-N
SMILES:
O=C1C(=O)[C@]2(C([C@@H]1CC2)(C)C)C
EC Number:
233-814-1
Properties
Complexity:
278
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
2
Defined Bond Stereocenter Count:
0
Exact Mass:
166.099g/mol
Formal Charge:
0
Heavy Atom Count:
12
Hydrogen Bond Acceptor Count:
2
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
166.22g/mol
Monoisotopic Mass:
166.099g/mol
Rotatable Bond Count:
0
Topological Polar Surface Area:
34.1A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
1.5
Literature
| Title | Journal |
|---|---|
| Prediction of estrogen receptor agonists and characterization of associated molecular descriptors by statistical learning methods. | Journal of molecular graphics & modelling 20061101 |
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