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317820-36-3 | 1-{6-phenyl-3aH,4H,6H,8H,8aH-[1,3]dioxepino[5,6-d][1,2]oxazol-3-yl}ethan-1-one
CAS No: 317820-36-3 Catalog No: AG00IR7Q MDL No:MFCD00664164
Product Description
Catalog Number:
AG00IR7Q
Chemical Name:
1-{6-phenyl-3aH,4H,6H,8H,8aH-[1,3]dioxepino[5,6-d][1,2]oxazol-3-yl}ethan-1-one
CAS Number:
317820-36-3
Molecular Formula:
C14H15NO4
Molecular Weight:
261.2732
MDL Number:
MFCD00664164
IUPAC Name:
1-(6-phenyl-3a,4,8,8a-tetrahydro-[1,3]dioxepino[5,6-d][1,2]oxazol-3-yl)ethanone
InChI:
InChI=1S/C14H15NO4/c1-9(16)13-11-7-17-14(10-5-3-2-4-6-10)18-8-12(11)19-15-13/h2-6,11-12,14H,7-8H2,1H3
InChI Key:
PBOMUNRHACPZEZ-UHFFFAOYSA-N
SMILES:
CC(=O)C1=NOC2C1COC(OC2)c1ccccc1
Properties
Complexity:
376
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
261.1g/mol
Formal Charge:
0
Heavy Atom Count:
19
Hydrogen Bond Acceptor Count:
5
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
261.277g/mol
Monoisotopic Mass:
261.1g/mol
Rotatable Bond Count:
2
Topological Polar Surface Area:
57.1A^2
Undefined Atom Stereocenter Count:
3
Undefined Bond Stereocenter Count:
0
XLogP3:
0.9
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