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Home > Other Heterocycles > 70637-01-3
70637-01-3 | 2,6,7-Trioxabicyclo[2.2.2]octane,4-butyl-1-phenyl-
CAS No: 70637-01-3 Catalog No: AG005H7E MDL No:
Product Description
Catalog Number:
AG005H7E
Chemical Name:
2,6,7-Trioxabicyclo[2.2.2]octane,4-butyl-1-phenyl-
CAS Number:
70637-01-3
Molecular Formula:
C15H20O3
Molecular Weight:
248.3175
IUPAC Name:
4-butyl-1-phenyl-2,6,7-trioxabicyclo[2.2.2]octane
InChI:
InChI=1S/C15H20O3/c1-2-3-9-14-10-16-15(17-11-14,18-12-14)13-7-5-4-6-8-13/h4-8H,2-3,9-12H2,1H3
InChI Key:
HKBXBUSPPGNWTA-UHFFFAOYSA-N
SMILES:
CCCCC12COC(OC1)(OC2)c1ccccc1
Properties
Complexity:
259
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:
4
Topological Polar Surface Area:
27.7A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
3
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