Timberol

ID: ALA4516711

Cas Number: 70788-30-6

PubChem CID: 116699

Product Number: H695553, Order Now?

Max Phase: Preclinical

Molecular Formula: C15H30O

Molecular Weight: 226.40

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CCCC(O)CCC1C(C)CCCC1(C)C

Standard InChI:  InChI=1S/C15H30O/c1-5-7-13(16)9-10-14-12(2)8-6-11-15(14,3)4/h12-14,16H,5-11H2,1-4H3

Standard InChI Key:  BVDMQAQCEBGIJR-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

 16 16  0  0  0  0  0  0  0  0999 V2000
    8.8385  -14.9499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5463  -14.5424    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2540  -14.9499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2540  -15.7690    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5463  -16.1807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8385  -15.7690    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9656  -16.1805    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9656  -14.5426    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6730  -14.9499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3805  -14.5426    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0879  -14.9499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7995  -14.5426    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5069  -14.9499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3805  -13.7239    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.9547  -13.8331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1360  -13.8331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  3  2  1  0
  4  3  1  0
  5  4  1  0
  6  5  1  0
  1  6  1  0
  4  7  1  0
  3  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 10 14  1  0
  2 15  1  0
  2 16  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA4516711

   1-(2，2，6-Trimethylcyclohexyl)hexan-3-ol

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Unknown

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 226.40

Molecular Weight (Monoisotopic): 226.2297

AlogP: 4.39

#Rotatable Bonds: 5

Polar Surface Area: 20.23

Molecular Species: NEUTRAL

HBA: 1

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 1

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: ┄

CX LogP: 4.66

CX LogD: 4.66

Aromatic Rings: ┄

Heavy Atoms: 16

QED Weighted: 0.74

Np Likeness Score: 2.49

References

1.  (2013)  Method for treating skin with retinoids and retinoid boosters, 

Source

Source(1):

• Patent Bioactivity Data