3DMET: B04848

Universal description

 
Entry B04848
Name Xylitol
Formula C5H12O5
Weight 152.068
Canonical SMILES OC[C@H](O)[C@@H](O)[C@H](O)CO
InChI 1/C5H12O5/c6-1-3(8)5(10)4(9)2-7/h3-10H,1-2H2/t3-,4+,5+
CASRN® 87-99-0
COMPOUND C00379
 

2D and 3D structures/descriptors

 
2D Structure

3D structure (visualized by Jmol)
 

2D descriptors

3D descriptors

Formal charge 0
Weight 152.146
LogP(o/w) -2.817
SlogP -2.9463
LogS 1.42216
SMR 3.2192
TPSA (A2) 101.15
Number of rings 0
Number of atoms 22
   Chiral atoms 2
   H-bond acceptor 5
   H-bond donor 5
   Acidic atoms 0
   Basic atoms 0
   Aromatic atoms 0
    Heavy atoms 10
Number of bonds 21
   Single bonds 21
   Rotatable single bonds 4
   Double bonds 0
   Triple bonds 0
   Aromatic bonds 0
Volume (A3) 134.375
ASA (A2) 318.564
VSA (A2) 169.608
Density 1.13225
Diameter 6
Dipole (debye) 0
Globularity 0.139941
Potential energy (kcal/mol) 34.1862
   angle bend energy 1.09178
   electrostatic energy 9.19626
   non-bond energy 22.022
   out-of-plane energy 0
   solvation energy -17.8258
   bond stretch-bend energy 0.209687
   torsion energy 9.19998
   Van del Waals energy 12.8257

Three-dimensionalizing operation

converted by CONCORD standalone
confirmed by InChI
status Undefined chiral atoms