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CID 21582531

PubChem CID
21582531
Structure
CID 21582531_small.png
Preferred Compound
Molecular Formula
Status
Non-live
Molecular Weight
470.3 g/mol
Dates
  • Create:
    2007-12-05

1 Structures

1.1 2D Structure

Chemical Structure Depiction
CID 21582531.png

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

4-[[(E)-3-carboxylatoprop-2-enoyl]oxymethyl]-10-formyl-3,9-dihydroxy-1,7-dimethyl-6-oxobenzo[b][1,4]benzodioxepine-2-carboxylate

2.1.2 InChI

InChI=1S/C22H16O12/c1-8-5-12(24)10(6-23)19-15(8)22(31)34-20-11(7-32-14(27)4-3-13(25)26)17(28)16(21(29)30)9(2)18(20)33-19/h3-6,24,28H,7H2,1-2H3,(H,25,26)(H,29,30)/p-2/b4-3+

2.1.3 InChIKey

VEGGRTFDFMUBPD-ONEGZZNKSA-L

2.1.4 SMILES

CC1=CC(=C(C2=C1C(=O)OC3=C(O2)C(=C(C(=C3COC(=O)/C=C/C(=O)[O-])O)C(=O)[O-])C)C=O)O

2.2 Molecular Formula

C22H14O12-2

3 Chemical and Physical Properties

3.1 Computed Properties

Property Name
Molecular Weight
Property Value
470.3 g/mol
Property Name
XLogP3-AA
Property Value
3.8
Property Name
Hydrogen Bond Donor Count
Property Value
2
Property Name
Hydrogen Bond Acceptor Count
Property Value
12
Property Name
Rotatable Bond Count
Property Value
5
Property Name
Exact Mass
Property Value
470.04852588 g/mol
Property Name
Monoisotopic Mass
Property Value
470.04852588 g/mol
Property Name
Topological Polar Surface Area
Property Value
200 A^2
Property Name
Heavy Atom Count
Property Value
34
Property Name
Formal Charge
Property Value
-2
Property Name
Complexity
Property Value
857
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
0
Property Name
Defined Bond Stereocenter Count
Property Value
1
Property Name
Undefined Bond Stereocenter Count
Property Value
0
Property Name
Covalently-Bonded Unit Count
Property Value
1
Property Name
Compound Is Canonicalized
Property Value
Yes

5 Information Sources

CONTENTS