3DMET: B04861

Universal description

 
Entry B04861
Name D-Xylonate
Formula C5H10O6
Weight 166.048
Canonical SMILES OC[C@@H](O)[C@H](O)[C@@H](O)C(=O)[OH-]
InChI 1/C5H10O6/c6-1-2(7)3(8)4(9)5(10)11/h2-4,6-10H,1H2/q-1/t2-,3+,4-/m1/s1
CASRN® 526-91-0
COMPOUND C00502
 

2D and 3D structures/descriptors

 
2D Structure

3D structure (visualized by Jmol)
 

2D descriptors

3D descriptors

Formal charge -1
Weight 165.121
LogP(o/w) -2.497
SlogP -4.1887
LogS 0.96333
SMR 3.01132
TPSA (A2) 121.05
Number of rings 0
Number of atoms 20
   Chiral atoms 3
   H-bond acceptor 4
   H-bond donor 4
   Acidic atoms 2
   Basic atoms 0
   Aromatic atoms 0
    Heavy atoms 11
Number of bonds 19
   Single bonds 18
   Rotatable single bonds 4
   Double bonds 1
   Triple bonds 0
   Aromatic bonds 0
Volume (A3) 133.875
ASA (A2) 312.615
VSA (A2) 164.394
Density 1.24093
Diameter 6
Dipole (debye) 0
Globularity 0.209829
Potential energy (kcal/mol) 35.4125
   angle bend energy 5.70674
   electrostatic energy -5.33015
   non-bond energy 12.7323
   out-of-plane energy 0.137011
   solvation energy -133.109
   bond stretch-bend energy -0.747829
   torsion energy 7.70342
   Van del Waals energy 18.0624

Three-dimensionalizing operation

converted by CONCORD standalone
confirmed by InChI
status Undefined chiral atoms