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133073-68-4 | 2H-1-Benzopyran-3-carboxylic acid, 7-hydroxy-8-methyl-2-oxo-, ethyl ester
CAS No: 133073-68-4 Catalog No: AG00145M MDL No:
Product Description
Catalog Number:
AG00145M
Chemical Name:
2H-1-Benzopyran-3-carboxylic acid, 7-hydroxy-8-methyl-2-oxo-, ethyl ester
CAS Number:
133073-68-4
Molecular Formula:
C13H12O5
Molecular Weight:
248.2314
IUPAC Name:
ethyl 7-hydroxy-8-methyl-2-oxochromene-3-carboxylate
InChI:
InChI=1S/C13H12O5/c1-3-17-12(15)9-6-8-4-5-10(14)7(2)11(8)18-13(9)16/h4-6,14H,3H2,1-2H3
InChI Key:
XYLWTCQCQJEWJL-UHFFFAOYSA-N
SMILES:
Cc1c(O)ccc2c1oc(=O)c(c2)C(=O)OCC
Properties
Complexity:
387
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
248.068g/mol
Formal Charge:
0
Heavy Atom Count:
18
Hydrogen Bond Acceptor Count:
5
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
248.234g/mol
Monoisotopic Mass:
248.068g/mol
Rotatable Bond Count:
3
Topological Polar Surface Area:
72.8A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
2.3
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