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70637-05-7 | 2,6,7-Trioxabicyclo[2.2.2]octane,4-(1,1-dimethylethyl)-1-phenyl-
CAS No: 70637-05-7 Catalog No: AG0066NJ MDL No:
Product Description
Catalog Number:
AG0066NJ
Chemical Name:
2,6,7-Trioxabicyclo[2.2.2]octane,4-(1,1-dimethylethyl)-1-phenyl-
CAS Number:
70637-05-7
Molecular Formula:
C15H20O3
Molecular Weight:
248.3175
IUPAC Name:
4-tert-butyl-1-phenyl-2,6,7-trioxabicyclo[2.2.2]octane
InChI:
InChI=1S/C15H20O3/c1-13(2,3)14-9-16-15(17-10-14,18-11-14)12-7-5-4-6-8-12/h4-8H,9-11H2,1-3H3
InChI Key:
YXVNWLKUIGTVIH-UHFFFAOYSA-N
SMILES:
CC(C12COC(OC1)(OC2)c1ccccc1)(C)C
Properties
Complexity:
288
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
248.141g/mol
Formal Charge:
0
Heavy Atom Count:
18
Hydrogen Bond Acceptor Count:
3
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
248.322g/mol
Monoisotopic Mass:
248.141g/mol
Rotatable Bond Count:
2
Topological Polar Surface Area:
27.7A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
2.7
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