3DMET: B01499

Universal description

 
Entry B01499
Name (-)-Carvone; (4R)-Carvone
Formula C10H14O
Weight 150.105
Canonical SMILES OC[C@H]1O[C@@H](O)C[C@@H]1O
InChI 1/C5H10O4/c6-2-4-3(7)1-5(8)9-4/h3-8H,1-2H2/t3-,4+,5+/m0/s1
CASRN® 6485-40-1
COMPOUND C01767
 

2D and 3D structures/descriptors

 
2D Structure

3D structure (visualized by Jmol)
 

2D descriptors

3D descriptors

Formal charge 0
Weight 134.131
LogP(o/w) -1.344
SlogP -1.5531
LogS 0.6431
SMR 2.85894
TPSA (A2) 69.92
Number of rings 1
Number of atoms 19
   Chiral atoms 3
   H-bond acceptor 4
   H-bond donor 3
   Acidic atoms 0
   Basic atoms 0
   Aromatic atoms 0
    Heavy atoms 9
Number of bonds 19
   Single bonds 19
   Rotatable single bonds 1
   Double bonds 0
   Triple bonds 0
   Aromatic bonds 0
Volume (A3) 119.875
ASA (A2) 299.081
VSA (A2) 151.304
Density 1.11892
Diameter 5
Dipole (debye) 0
Globularity 0.136192
Potential energy (kcal/mol) 25.8526
   angle bend energy 8.09412
   electrostatic energy -2.37413
   non-bond energy 1.90992
   out-of-plane energy 0
   solvation energy -14.1944
   bond stretch-bend energy 0.0747868
   torsion energy 12.499
   Van del Waals energy 4.28405

Three-dimensionalizing operation

converted by CONCORD standalone
confirmed by InChI
status Completely same chiraliry