3DMET: B03248

Universal description

 
Entry B03248
Name Dehydromyodesmone
Formula C15H18O2
Weight 230.131
Canonical SMILES C[C@@H](CCC=C(C)C)[C@H]1CC=C(C)C=C1
InChI 1/C15H24/c1-12(2)6-5-7-14(4)15-10-8-13(3)9-11-15/h6,8-10,14-15H,5,7,11H2,1-4H3/t14-,15+/m0/s1
CASRN® 39031-29-3
COMPOUND C09658
 

2D and 3D structures/descriptors

 
2D Structure

3D structure (visualized by Jmol)
 

2D descriptors

3D descriptors

Formal charge 0
Weight 204.357
LogP(o/w) 6.0105
SlogP 4.8913
LogS -4.87168
SMR 6.8833
TPSA (A2) 0
Number of rings 1
Number of atoms 39
   Chiral atoms 2
   H-bond acceptor 0
   H-bond donor 0
   Acidic atoms 0
   Basic atoms 0
   Aromatic atoms 0
    Heavy atoms 15
Number of bonds 39
   Single bonds 36
   Rotatable single bonds 4
   Double bonds 3
   Triple bonds 0
   Aromatic bonds 0
Volume (A3) 252.875
ASA (A2) 501.826
VSA (A2) 292.99
Density 0.808134
Diameter 10
Dipole (debye) 0
Globularity 0.0475585
Potential energy (kcal/mol) 37.6795
   angle bend energy 4.10308
   electrostatic energy 4.6825
   non-bond energy 31.4352
   out-of-plane energy 0.00151601
   solvation energy -2.29905
   bond stretch-bend energy -0.114093
   torsion energy -4.69355
   Van del Waals energy 26.7526

Three-dimensionalizing operation

converted by CONCORD standalone
confirmed by InChI
status Completely same chiraliry