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100111-02-2 | Spiro[isobenzofuran-1(3H),9'-[9H]xanthene]-5-carboxylic acid, 3',6'-dihydroxy-4',5'-dimethyl-3-oxo-
CAS No: 100111-02-2 Catalog No: AG0000ZI MDL No:
Product Description
Catalog Number:
AG0000ZI
Chemical Name:
Spiro[isobenzofuran-1(3H),9'-[9H]xanthene]-5-carboxylic acid, 3',6'-dihydroxy-4',5'-dimethyl-3-oxo-
CAS Number:
100111-02-2
Molecular Formula:
C23H16O7
Molecular Weight:
404.3689
IUPAC Name:
3',6'-dihydroxy-4',5'-dimethyl-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-carboxylic acid
InChI:
InChI=1S/C23H16O7/c1-10-17(24)7-5-15-19(10)29-20-11(2)18(25)8-6-16(20)23(15)14-4-3-12(21(26)27)9-13(14)22(28)30-23/h3-9,24-25H,1-2H3,(H,26,27)
InChI Key:
YBPPXXBBVCHENS-UHFFFAOYSA-N
SMILES:
O=C1OC2(c3c1cc(cc3)C(=O)O)c1ccc(c(c1Oc1c2ccc(c1C)O)C)O
Properties
Complexity:
692
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
404.09g/mol
Formal Charge:
0
Heavy Atom Count:
30
Hydrogen Bond Acceptor Count:
7
Hydrogen Bond Donor Count:
3
Isotope Atom Count:
0
Molecular Weight:
404.374g/mol
Monoisotopic Mass:
404.09g/mol
Rotatable Bond Count:
1
Topological Polar Surface Area:
113A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
3.7
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