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113394-23-3 | Spiro[isobenzofuran-1(3H),9'-[9H]xanthene]-6-carboxylic acid, 4',5'-dichloro-3',6'-dihydroxy-2',7'-dimethoxy-3-oxo-, 2,5-dioxo-1-pyrrolidinyl ester
CAS No: 113394-23-3 Catalog No: AG0008EB MDL No:MFCD01311845
Product Description
Catalog Number:
AG0008EB
Chemical Name:
Spiro[isobenzofuran-1(3H),9'-[9H]xanthene]-6-carboxylic acid, 4',5'-dichloro-3',6'-dihydroxy-2',7'-dimethoxy-3-oxo-, 2,5-dioxo-1-pyrrolidinyl ester
CAS Number:
113394-23-3
Molecular Formula:
C27H17Cl2NO11
Molecular Weight:
602.3300
MDL Number:
MFCD01311845
IUPAC Name:
(2,5-dioxopyrrolidin-1-yl) 4',5'-dichloro-3',6'-dihydroxy-2',7'-dimethoxy-1-oxospiro[2-benzofuran-3,9'-xanthene]-5-carboxylate
InChI:
InChI=1S/C27H17Cl2NO11/c1-37-15-8-13-23(19(28)21(15)33)39-24-14(9-16(38-2)22(34)20(24)29)27(13)12-7-10(3-4-11(12)26(36)40-27)25(35)41-30-17(31)5-6-18(30)32/h3-4,7-9,33-34H,5-6H2,1-2H3
InChI Key:
UUVBVONAGUSCCH-UHFFFAOYSA-N
SMILES:
COc1cc2c(c(c1O)Cl)Oc1c(C32OC(=O)c2c3cc(cc2)C(=O)ON2C(=O)CCC2=O)cc(c(c1Cl)O)OC
Properties
Complexity:
1060
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
601.018g/mol
Formal Charge:
0
Heavy Atom Count:
41
Hydrogen Bond Acceptor Count:
11
Hydrogen Bond Donor Count:
2
Isotope Atom Count:
0
Molecular Weight:
602.329g/mol
Monoisotopic Mass:
601.018g/mol
Rotatable Bond Count:
5
Topological Polar Surface Area:
158A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
3.6
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