3DMET: B04334

Universal description

 
Entry B04334
Name (4R,6R)-cis-carveol
Formula C10H16O
Weight 152.235
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
KEGG C11395
 

2D and 3D-structures/descriptors

 
2D-Structure

3D-structure (visualized by JSmol)
 

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) 175.5
ASA (A2) 372.101
VSA (A2) 204.967
Density 0.867447
Diameter 6
Dipole (debye) 0.455614
Globularity 0.108131
Potential energy (kcal/mol) 12.3398
   angle bend energy 3.01297
   electrostatic energy 0.645758
   non-bond energy 18.8881
   out-of-plane energy 0.00879741
   solvation energy -4.2382
   bond stretch-bend energy -0.0550901
   torsion energy -12.0297
   Van del Waals energy 18.2423