3DMET: B05347

Universal description

 
Entry B05347
Name Iridodial
Formula C10H16O2
Weight 168.115
Canonical SMILES C[C@@H](C=O)[C@H]1CC[C@@H](C)[C@H]1C=O
InChI 1/C10H16O2/c1-7-3-4-9(8(2)5-11)10(7)6-12/h5-10H,3-4H2,1-2H3/t7-,8+,9-,10-/m1/s1
COMPOUND C06069
 

2D and 3D structures/descriptors

 
2D Structure

3D structure (visualized by Jmol)
 

2D descriptors

3D descriptors

Formal charge 0
Weight 168.236
LogP(o/w) 1.822
SlogP 1.6826
LogS -1.46841
SMR 4.667
TPSA (A2) 34.14
Number of rings 1
Number of atoms 28
   Chiral atoms 4
   H-bond acceptor 2
   H-bond donor 0
   Acidic atoms 0
   Basic atoms 0
   Aromatic atoms 0
    Heavy atoms 12
Number of bonds 28
   Single bonds 26
   Rotatable single bonds 3
   Double bonds 2
   Triple bonds 0
   Aromatic bonds 0
Volume (A3) 180.5
ASA (A2) 364.86
VSA (A2) 207.627
Density 0.932055
Diameter 6
Dipole (debye) 0
Globularity 0.242286
Potential energy (kcal/mol) 28.2669
   angle bend energy 13.3537
   electrostatic energy -2.24719
   non-bond energy 10.7689
   out-of-plane energy 0.0189028
   solvation energy -11.1798
   bond stretch-bend energy -0.147977
   torsion energy 2.0513
   Van del Waals energy 13.0161

Three-dimensionalizing operation

converted by CONCORD standalone
confirmed by InChI
status Undefined chiral atoms