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125850-40-0 | 9H-Xanthene-2-carboxylic acid, 1,8-dihydroxy-4,6-dimethoxy-9-oxo-
CAS No: 125850-40-0 Catalog No: AG000OUF MDL No:
Product Description
Catalog Number:
AG000OUF
Chemical Name:
9H-Xanthene-2-carboxylic acid, 1,8-dihydroxy-4,6-dimethoxy-9-oxo-
CAS Number:
125850-40-0
Molecular Formula:
C16H12O8
Molecular Weight:
332.2617
IUPAC Name:
1,8-dihydroxy-4,6-dimethoxy-9-oxoxanthene-2-carboxylic acid
InChI:
InChI=1S/C16H12O8/c1-22-6-3-8(17)11-9(4-6)24-15-10(23-2)5-7(16(20)21)13(18)12(15)14(11)19/h3-5,17-18H,1-2H3,(H,20,21)
InChI Key:
XXSWIKUEZGNXHS-UHFFFAOYSA-N
SMILES:
COc1cc(O)c2c(c1)oc1c(c2=O)c(O)c(cc1OC)C(=O)O
Properties
Complexity:
508
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
332.053g/mol
Formal Charge:
0
Heavy Atom Count:
24
Hydrogen Bond Acceptor Count:
8
Hydrogen Bond Donor Count:
3
Isotope Atom Count:
0
Molecular Weight:
332.264g/mol
Monoisotopic Mass:
332.053g/mol
Rotatable Bond Count:
3
Topological Polar Surface Area:
123A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
2.3
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