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100397-27-1 | 4H-1-Benzopyran-4-one, 8-acetyl-7-hydroxy-2,3-dimethyl-
CAS No: 100397-27-1 Catalog No: AG0001W4 MDL No:
Product Description
Catalog Number:
AG0001W4
Chemical Name:
4H-1-Benzopyran-4-one, 8-acetyl-7-hydroxy-2,3-dimethyl-
CAS Number:
100397-27-1
Molecular Formula:
C13H12O4
Molecular Weight:
232.2320
IUPAC Name:
8-acetyl-7-hydroxy-2,3-dimethylchromen-4-one
InChI:
InChI=1S/C13H12O4/c1-6-8(3)17-13-9(12(6)16)4-5-10(15)11(13)7(2)14/h4-5,15H,1-3H3
InChI Key:
WTAYXAWNPMLZED-UHFFFAOYSA-N
SMILES:
CC(=O)c1c(O)ccc2c1oc(C)c(c2=O)C
Properties
Complexity:
396
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
232.074g/mol
Formal Charge:
0
Heavy Atom Count:
17
Hydrogen Bond Acceptor Count:
4
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
232.235g/mol
Monoisotopic Mass:
232.074g/mol
Rotatable Bond Count:
1
Topological Polar Surface Area:
63.6A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
1.9
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