4,7,7-trimethyl-spirobicyclo[2.2.1]heptane-2,1-cyclopentan-3-one

ID: ALA3733151

Cas Number: 107715-18-4

PubChem CID: 14818318

Max Phase: Preclinical

Molecular Formula: C14H22O

Molecular Weight: 206.33

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CC12CCC(C3(CCCC3)C1=O)C2(C)C

Standard InChI:  InChI=1S/C14H22O/c1-12(2)10-6-9-13(12,3)11(15)14(10)7-4-5-8-14/h10H,4-9H2,1-3H3

Standard InChI Key:  ZURABCSOVBIFTR-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

 15 17  0  0  0  0  0  0  0  0999 V2000
    0.1400   -1.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7600   -2.1800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -3.3700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2700   -3.0800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4100   -1.6900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9100    0.0200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2600    0.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3800    2.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9600   -0.2700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4100   -0.7200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5800    0.3700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3359    2.9254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6671    2.7861    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7192    1.5036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0893    0.2422    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  1  1  0
  1  6  1  0
  6  7  1  0
  8  7  1  0
  9  8  1  0
  1  9  1  0
 10  9  1  0
 11 10  1  0
  7 11  1  0
  8 12  1  0
  8 13  1  0
  7 14  1  0
  6 15  2  0
M  END

Alternative Forms

1. Parent:

   

   ALA3733151

   Spiro(bicyclo(2.2.1)heptane-2,1'-cyclopentan)-3-one, 4,7,7-trimethyl-

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Small molecule

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 206.33

Molecular Weight (Monoisotopic): 206.1671

AlogP: 3.57

#Rotatable Bonds: ┄

Polar Surface Area: 17.07

Molecular Species: ┄

HBA: 1

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 1

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: ┄

CX LogP: 4.08

CX LogD: 4.08

Aromatic Rings: ┄

Heavy Atoms: 15

QED Weighted: 0.59

Np Likeness Score: 1.72

References

1.  (2013)  Agent for inhibiting odor of pyrazine derivatives, 

Source

Source(1):

• Patent Bioactivity Data