3DMET: B04861

Universal description

 
Entry B04861
Name D-Xylonate
Formula C5H10O6
Weight 166.048
Canonical SMILES OCC(O)C(O)C(O)C(=O)O
InChI 1/C5H10O6/c6-1-2(7)3(8)4(9)5(10)11/h2-4,6-9H,1H2,(H,10,11)
CASRN® 526-91-0
COMPOUND C00502
 

2D and 3D-structures/descriptors

 
2D-Structure

3D-structure (visualized by jV)
 

2D descriptors

3D descriptors

Formal charge 0
Weight 166.129
LogP(o/w) -2.618
SlogP -2.854
LogS 1.22378
SMR 3.2742
TPSA (A2) 118.22
Number of rings 0
Number of atoms 21
   Chiral atoms 3
   H-bond acceptor 6
   H-bond donor 6
   Acidic atoms 0
   Basic atoms 0
   Aromatic atoms 0
    Heavy atoms 11
Number of bonds 20
   Single bonds 19
   Rotatable single bonds 4
   Double bonds 1
   Triple bonds 0
   Aromatic bonds 0
Volume (A3) 137.25
ASA (A2) 332.328
VSA (A2) 175.468
Density 1.21041
Diameter 6
Dipole (debye) 0.796962
Globularity 0.101253
Potential energy (kcal/mol) 38.0575
   angle bend energy 5.5117
   electrostatic energy 10.8176
   non-bond energy 19.4276
   out-of-plane energy 0.000469305
   solvation energy -20.7613
   bond stretch-bend energy 0.677577
   torsion energy 8.15844
   Van del Waals energy 8.61002

Three-dimensionalizing operation

converted by CONCORD standalone
confirmed by InChI
status Undefined chiral atoms