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Home > Other Heterocycles > 58228-93-6
58228-93-6 | spiro[1,3-dioxolane-2,8'-pentacyclo[5.4.0.0^{2,6}.0^{3,10}.0^{5,9}]undecane]-11'-one
CAS No: 58228-93-6 Catalog No: AG019WB9 MDL No:MFCD00180935
Product Description
Catalog Number:
AG019WB9
Chemical Name:
spiro[1,3-dioxolane-2,8'-pentacyclo[5.4.0.0^{2,6}.0^{3,10}.0^{5,9}]undecane]-11'-one
CAS Number:
58228-93-6
Molecular Formula:
C13H14O3
Molecular Weight:
218.2485
MDL Number:
MFCD00180935
IUPAC Name:
spiro[1,3-dioxolane-2,11'-pentacyclo[5.4.0.02,6.03,10.05,9]undecane]-8'-one
InChI:
InChI=1S/C13H14O3/c14-12-8-4-3-5-7-6(4)9(12)11(7)13(10(5)8)15-1-2-16-13/h4-11H,1-3H2
InChI Key:
CBWMOBFPWMOJKZ-UHFFFAOYSA-N
SMILES:
O=C1C2C3C4C1C1C5(C2C(C3)C41)OCCO5
NSC Number:
177465
Properties
Complexity:
439
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
218.094g/mol
Formal Charge:
0
Heavy Atom Count:
16
Hydrogen Bond Acceptor Count:
3
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
218.252g/mol
Monoisotopic Mass:
218.094g/mol
Rotatable Bond Count:
0
Topological Polar Surface Area:
35.5A^2
Undefined Atom Stereocenter Count:
8
Undefined Bond Stereocenter Count:
0
XLogP3:
0.4
Literature
| Title | Journal |
|---|---|
| Synthesis and SAR studies of 1,4-benzoxazine MenB inhibitors: novel antibacterial agents against Mycobacterium tuberculosis. | Bioorganic & medicinal chemistry letters 20101101 |
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