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117439-67-5 | 2,6,7-Trioxabicyclo[2.2.2]octane, 4-(1,1-dimethylethyl)-1-(4-iodophenyl)-
CAS No: 117439-67-5 Catalog No: AG000EC6 MDL No:
Product Description
Catalog Number:
AG000EC6
Chemical Name:
2,6,7-Trioxabicyclo[2.2.2]octane, 4-(1,1-dimethylethyl)-1-(4-iodophenyl)-
CAS Number:
117439-67-5
Molecular Formula:
C15H19IO3
Molecular Weight:
374.2140
IUPAC Name:
4-tert-butyl-1-(4-iodophenyl)-2,6,7-trioxabicyclo[2.2.2]octane
InChI:
InChI=1S/C15H19IO3/c1-13(2,3)14-8-17-15(18-9-14,19-10-14)11-4-6-12(16)7-5-11/h4-7H,8-10H2,1-3H3
InChI Key:
XFHCOMPFTDWWQD-UHFFFAOYSA-N
SMILES:
CC(C12COC(OC1)(OC2)c1ccc(cc1)I)(C)C
Properties
Complexity:
317
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
374.038g/mol
Formal Charge:
0
Heavy Atom Count:
19
Hydrogen Bond Acceptor Count:
3
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
374.218g/mol
Monoisotopic Mass:
374.038g/mol
Rotatable Bond Count:
2
Topological Polar Surface Area:
27.7A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
3.4
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