3DMET: B04241

Universal description

 
Entry B04241
Name Populin
Formula C20H22O8
Weight 390.132
Canonical SMILES CC(=C)[C@@H]1CC=C(C)[C@H](O)C1
InChI 1/C10H16O/c1-7(2)9-5-4-8(3)10(11)6-9/h4,9-11H,1,5-6H2,2-3H3/t9-,10-/m1/s1
CASRN® 99-17-2
COMPOUND C10823
 

2D and 3D structures/descriptors

 
2D Structure

3D structure (visualized by Jmol)
 

2D descriptors

3D descriptors

Formal charge 0
Weight 152.237
LogP(o/w) 1.234
SlogP 2.2797
LogS -1.66676
SMR 4.73018
TPSA (A2) 20.23
Number of rings 1
Number of atoms 27
   Chiral atoms 2
   H-bond acceptor 1
   H-bond donor 1
   Acidic atoms 0
   Basic atoms 0
   Aromatic atoms 0
    Heavy atoms 11
Number of bonds 27
   Single bonds 25
   Rotatable single bonds 1
   Double bonds 2
   Triple bonds 0
   Aromatic bonds 0
Volume (A3) 177.875
ASA (A2) 373.007
VSA (A2) 206.921
Density 0.855865
Diameter 6
Dipole (debye) 0
Globularity 0.164314
Potential energy (kcal/mol) 15.71
   angle bend energy 3.35273
   electrostatic energy 1.88422
   non-bond energy 18.9641
   out-of-plane energy 0.000315833
   solvation energy -5.28765
   bond stretch-bend energy -0.178471
   torsion energy -10.3875
   Van del Waals energy 17.0798

Three-dimensionalizing operation

converted by CONCORD standalone
confirmed by InChI
status Completely same chiraliry