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CID 56593243

PubChem CID
56593243
Structure
CID 56593243_small.png
Molecular Formula
Status
Non-live
Molecular Weight
537.6 g/mol
Dates
  • Create:
    2012-02-02

1 Structures

1.1 2D Structure

Chemical Structure Depiction
CID 56593243.png

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

5-[[4-[(6-hydroxy-2,5,7,8-tetramethyl-3,4-dihydrochromen-2-yl)methoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione;sulfate

2.1.2 InChI

InChI=1S/C24H27NO5S.H2O4S/c1-13-14(2)21-18(15(3)20(13)26)9-10-24(4,30-21)12-29-17-7-5-16(6-8-17)11-19-22(27)25-23(28)31-19;1-5(2,3)4/h5-8,19,26H,9-12H2,1-4H3,(H,25,27,28);(H2,1,2,3,4)/p-2

2.1.3 InChIKey

BWIKGHMNTKNNIT-UHFFFAOYSA-L

2.1.4 SMILES

CC1=C(C2=C(CCC(O2)(C)COC3=CC=C(C=C3)CC4C(=O)NC(=O)S4)C(=C1O)C)C.[O-]S(=O)(=O)[O-]

2.2 Molecular Formula

C24H27NO9S2-2

3 Chemical and Physical Properties

3.1 Computed Properties

Property Name
Molecular Weight
Property Value
537.6 g/mol
Property Name
Hydrogen Bond Donor Count
Property Value
2
Property Name
Hydrogen Bond Acceptor Count
Property Value
10
Property Name
Rotatable Bond Count
Property Value
5
Property Name
Exact Mass
Property Value
537.11272379 g/mol
Property Name
Monoisotopic Mass
Property Value
537.11272379 g/mol
Property Name
Topological Polar Surface Area
Property Value
199 A^2
Property Name
Heavy Atom Count
Property Value
36
Property Name
Formal Charge
Property Value
-2
Property Name
Complexity
Property Value
743
Property Name
Isotope Atom Count
Property Value
0
Property Name
Defined Atom Stereocenter Count
Property Value
0
Property Name
Undefined Atom Stereocenter Count
Property Value
2
Property Name
Defined Bond Stereocenter Count
Property Value
0
Property Name
Undefined Bond Stereocenter Count
Property Value
0
Property Name
Covalently-Bonded Unit Count
Property Value
2
Property Name
Compound Is Canonicalized
Property Value
Yes

5 Information Sources

CONTENTS