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89649-97-8 | 1-Benzoxepin-5(2H)-one, 3,4-dihydro-4-(hydroxymethylene)-8-methoxy-
CAS No: 89649-97-8 Catalog No: AG003VUX MDL No:
Product Description
Catalog Number:
AG003VUX
Chemical Name:
1-Benzoxepin-5(2H)-one, 3,4-dihydro-4-(hydroxymethylene)-8-methoxy-
CAS Number:
89649-97-8
Molecular Formula:
C12H12O4
Molecular Weight:
220.2213
IUPAC Name:
4-(hydroxymethylidene)-8-methoxy-2,3-dihydro-1-benzoxepin-5-one
InChI:
InChI=1S/C12H12O4/c1-15-9-2-3-10-11(6-9)16-5-4-8(7-13)12(10)14/h2-3,6-7,13H,4-5H2,1H3
InChI Key:
MSDOCRRAJCWNPQ-UHFFFAOYSA-N
SMILES:
OC=C1CCOc2c(C1=O)ccc(c2)OC
Properties
Complexity:
297
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
220.074g/mol
Formal Charge:
0
Heavy Atom Count:
16
Hydrogen Bond Acceptor Count:
4
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
220.224g/mol
Monoisotopic Mass:
220.074g/mol
Rotatable Bond Count:
1
Topological Polar Surface Area:
55.8A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
1
XLogP3:
2.1
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