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158599-52-1 | Isobenzofuro[5,4-b]benzofuran-3(1H)-one, 1,4,8-trihydroxy-10-methyl- (9CI)
CAS No: 158599-52-1 Catalog No: AG001QBI MDL No:
Product Description
Catalog Number:
AG001QBI
Chemical Name:
Isobenzofuro[5,4-b]benzofuran-3(1H)-one, 1,4,8-trihydroxy-10-methyl- (9CI)
CAS Number:
158599-52-1
Molecular Formula:
C15H10O6
Molecular Weight:
286.2363
IUPAC Name:
1,4,8-trihydroxy-10-methyl-1H-[2]benzofuro[5,4-b][1]benzofuran-3-one
InChI:
InChI=1S/C15H10O6/c1-5-2-6(16)3-8-10(5)12-9(20-8)4-7(17)11-13(12)15(19)21-14(11)18/h2-4,15-17,19H,1H3
InChI Key:
TVKXCLQORLILDK-UHFFFAOYSA-N
SMILES:
Oc1cc(C)c2c(c1)oc1c2c2C(O)OC(=O)c2c(c1)O
Properties
Complexity:
453
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
286.048g/mol
Formal Charge:
0
Heavy Atom Count:
21
Hydrogen Bond Acceptor Count:
6
Hydrogen Bond Donor Count:
3
Isotope Atom Count:
0
Molecular Weight:
286.239g/mol
Monoisotopic Mass:
286.048g/mol
Rotatable Bond Count:
0
Topological Polar Surface Area:
100A^2
Undefined Atom Stereocenter Count:
1
Undefined Bond Stereocenter Count:
0
XLogP3:
2.7
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