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CID 51694006

PubChem CID
51694006
Structure
CID 51694006_small.png
Molecular Formula
Status
Non-live
Molecular Weight
357.33 g/mol
Dates
  • Create:
    2011-05-20

1 Structures

1.1 2D Structure

Chemical Structure Depiction
CID 51694006.png

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

(2R,3S,4R)-4-(9-carboxylatononyl)-3-hydroxy-5-oxooxolane-2,3-dicarboxylate

2.1.2 InChI

InChI=1S/C16H24O9/c17-11(18)9-7-5-3-1-2-4-6-8-10-14(21)25-12(13(19)20)16(10,24)15(22)23/h10,12,24H,1-9H2,(H,17,18)(H,19,20)(H,22,23)/p-3/t10-,12-,16-/m0/s1

2.1.3 InChIKey

GITSMOQRONZITK-PKWAYOAASA-K

2.1.4 SMILES

Isomeric SMILES
C(CCCC[C@H]1C(=O)O[C@H]([C@@]1(C(=O)[O-])O)C(=O)[O-])CCCCC(=O)[O-]

2.2 Molecular Formula

C16H21O9-3

3 Chemical and Physical Properties

3.1 Computed Properties

Property Name
Molecular Weight
Property Value
357.33 g/mol
Property Name
XLogP3-AA
Property Value
4.2
Property Name
Hydrogen Bond Donor Count
Property Value
1
Property Name
Hydrogen Bond Acceptor Count
Property Value
9
Property Name
Rotatable Bond Count
Property Value
9
Property Name
Exact Mass
Property Value
357.11855724 g/mol
Property Name
Monoisotopic Mass
Property Value
357.11855724 g/mol
Property Name
Topological Polar Surface Area
Property Value
167A^2
Property Name
Heavy Atom Count
Property Value
25
Property Name
Formal Charge
Property Value
-3
Property Name
Complexity
Property Value
499
Property Name
Isotope Atom Count
Property Value
0
Property Name
Defined Atom Stereocenter Count
Property Value
3
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