3DMET: B04848

Universal description

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

2D and 3D-structures/descriptors

 
2D-Structure

3D-structure (visualized by jV)
 

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) 137.75
ASA (A2) 331.112
VSA (A2) 175.832
Density 1.10451
Diameter 6
Dipole (debye) 0.34241
Globularity 0.0852083
Potential energy (kcal/mol) 40.5178
   angle bend energy 4.23467
   electrostatic energy 12.5004
   non-bond energy 21.2146
   out-of-plane energy 0
   solvation energy -15.7462
   bond stretch-bend energy 0.618007
   torsion energy 10.0346
   Van del Waals energy 8.71411

Three-dimensionalizing operation

converted by CONCORD standalone
confirmed by InChI
status Undefined chiral atoms