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138680-52-1 | 1H-2-Benzopyran-1,4(3H)-dione, 3,6,8-trihydroxy-3-methyl-
CAS No: 138680-52-1 Catalog No: AG0018ZL MDL No:
Product Description
Catalog Number:
AG0018ZL
Chemical Name:
1H-2-Benzopyran-1,4(3H)-dione, 3,6,8-trihydroxy-3-methyl-
CAS Number:
138680-52-1
Molecular Formula:
C10H8O6
Molecular Weight:
224.1669
IUPAC Name:
3,6,8-trihydroxy-3-methylisochromene-1,4-dione
InChI:
InChI=1S/C10H8O6/c1-10(15)8(13)5-2-4(11)3-6(12)7(5)9(14)16-10/h2-3,11-12,15H,1H3
InChI Key:
SJSWEHLOOSWXPU-UHFFFAOYSA-N
SMILES:
Oc1cc(O)c2c(c1)C(=O)C(OC2=O)(C)O
Properties
Complexity:
340
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
224.032g/mol
Formal Charge:
0
Heavy Atom Count:
16
Hydrogen Bond Acceptor Count:
6
Hydrogen Bond Donor Count:
3
Isotope Atom Count:
0
Molecular Weight:
224.168g/mol
Monoisotopic Mass:
224.032g/mol
Rotatable Bond Count:
0
Topological Polar Surface Area:
104A^2
Undefined Atom Stereocenter Count:
1
Undefined Bond Stereocenter Count:
0
XLogP3:
0.8
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