Isolongifolanone

ID: ALA3729076

PubChem CID: 91746483

Max Phase: Preclinical

Molecular Formula: C15H24O

Molecular Weight: 220.36

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  C[C@@H]1[C@@H]2C(=O)C[C@H]3[C@@H]2C(C)(C)CCC[C@]13C

Standard InChI:  InChI=1S/C15H24O/c1-9-12-11(16)8-10-13(12)14(2,3)6-5-7-15(9,10)4/h9-10,12-13H,5-8H2,1-4H3/t9-,10+,12-,13+,15-/m1/s1

Standard InChI Key:  XROGGPRBZBLTOH-KHTVDDERSA-N

Molfile:  

     RDKit          2D

 19 21  0  0  0  0  0  0  0  0999 V2000
    2.2000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7200   -1.1100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2000   -1.9100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8370   -0.8930    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2400   -0.6900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3400    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7300    1.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3800    1.8500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8800    1.3500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7311    2.3033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3735    2.5231    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1200   -1.1100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9080   -0.4943    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7700   -1.8300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8500   -0.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8741   -0.0245    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0022    0.5142    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2047    0.5023    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2547   -0.0494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  3  2  1  0
  3  4  1  6
  3  5  1  0
  6  5  1  0
  7  6  1  0
  7  8  1  0
  8  9  1  0
  9  1  1  0
  8 10  1  0
  8 11  1  0
 12  7  1  0
 12  3  1  0
 12 13  1  6
 12 14  1  0
 15 14  1  0
  6 15  1  0
 15 16  2  0
  7 17  1  6
  6 18  1  1
  5 19  1  1
M  END

Alternative Forms

1. Parent:

   

   ALA3729076

   (1S,2S,7R,8R,9S)-3,3,7,8-tetramethyltricyclo[5.4.0.02,9]undecan-10-one

Molecule Features

Natural Product: Yes

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: 220.36

Molecular Weight (Monoisotopic): 220.1827

AlogP: 3.67

#Rotatable Bonds: ┄

Polar Surface Area: 17.07

Molecular Species: NEUTRAL

HBA: 1

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 1

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: ┄

CX LogP: 3.58

CX LogD: 3.58

Aromatic Rings: ┄

Heavy Atoms: 16

QED Weighted: 0.61

Np Likeness Score: 2.50

References

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

Source

Source(1):

• Patent Bioactivity Data