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CID 40884869

PubChem CID
40884869
Structure
CID 40884869_small.png
Molecular Formula
Status
Non-live
Molecular Weight
446.4 g/mol
Dates
  • Create:
    2009-05-30

1 Structures

1.1 2D Structure

Chemical Structure Depiction
CID 40884869.png

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

2,5,8,15,18,21-hexaoxatricyclo[20.4.0.09,14]hexacosa-1(22),9(14),10,12,23,25-hexaene-11,24-dicarboxylate

2.1.2 InChI

InChI=1S/C22H24O10/c23-21(24)15-1-3-17-19(13-15)31-11-7-28-6-10-30-18-4-2-16(22(25)26)14-20(18)32-12-8-27-5-9-29-17/h1-4,13-14H,5-12H2,(H,23,24)(H,25,26)/p-2

2.1.3 InChIKey

VFENAQUOQTTXDM-UHFFFAOYSA-L

2.1.4 SMILES

C1COC2=C(C=C(C=C2)C(=O)[O-])OCCOCCOC3=C(C=C(C=C3)C(=O)[O-])OCCO1

2.2 Molecular Formula

C22H22O10-2

3 Chemical and Physical Properties

3.1 Computed Properties

Property Name
Molecular Weight
Property Value
446.4 g/mol
Property Name
XLogP3
Property Value
2.5
Property Name
Hydrogen Bond Donor Count
Property Value
0
Property Name
Hydrogen Bond Acceptor Count
Property Value
10
Property Name
Rotatable Bond Count
Property Value
0
Property Name
Exact Mass
Property Value
446.12129689 g/mol
Property Name
Monoisotopic Mass
Property Value
446.12129689 g/mol
Property Name
Topological Polar Surface Area
Property Value
136 A^2
Property Name
Heavy Atom Count
Property Value
32
Property Name
Formal Charge
Property Value
-2
Property Name
Complexity
Property Value
524
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
0
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