CID 51694006
PubChem CID
51694006
Structure
Molecular Formula
Status
Non-live
Molecular Weight
357.33 g/mol
Dates
- Create:2011-05-20
Chemical Structure Depiction
(2R,3S,4R)-4-(9-carboxylatononyl)-3-hydroxy-5-oxooxolane-2,3-dicarboxylate
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
GITSMOQRONZITK-PKWAYOAASA-K
Isomeric SMILES
C(CCCC[C@H]1C(=O)O[C@H]([C@@]1(C(=O)[O-])O)C(=O)[O-])CCCCC(=O)[O-]
C16H21O9-3
Property Name
Property Value
Reference
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
Old substance
CONTENTS