muscone

ID: ALA3731037

Cas Number: 10403-00-6

PubChem CID: 7160826

Max Phase: Preclinical

Molecular Formula: C16H30O

Molecular Weight: 238.41

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  C[C@@H]1CCCCCCCCCCCCC(=O)C1

Standard InChI:  InChI=1S/C16H30O/c1-15-12-10-8-6-4-2-3-5-7-9-11-13-16(17)14-15/h15H,2-14H2,1H3/t15-/m1/s1

Standard InChI Key:  ALHUZKCOMYUFRB-OAHLLOKOSA-N

Molfile:  

     RDKit          2D

 17 17  0  0  0  0  0  0  0  0999 V2000
    2.6807    2.4138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4672    3.2954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4307    1.1147    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5875   -0.3771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1240   -1.8036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.6073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1203   -2.9184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500   -3.5285    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4672    3.2954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6808    2.4137    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500   -3.5285    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1203   -2.9184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1240   -1.8037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5875   -0.3771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4308    1.1147    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5720    1.4855    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1632   -2.4037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  6  1  0
  1  3  1  0
  3  4  1  0
  7  5  1  0
  4  5  1  0
  6  9  1  0
  7  8  1  0
  8 11  1  0
 10  9  1  0
 10 15  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 13 17  1  1
M  END

Alternative Forms

1. Parent:

   

   ALA3731037

   Cyclopentadecanone, 3-methyl-, (3R)-

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: 238.41

Molecular Weight (Monoisotopic): 238.2297

AlogP: 5.28

#Rotatable Bonds: ┄

Polar Surface Area: 17.07

Molecular Species: NEUTRAL

HBA: 1

HBD: ┄

#RO5 Violations: 1

HBA (Lipinski): 1

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): 1

CX Acidic pKa: ┄

CX Basic pKa: ┄

CX LogP: 5.78

CX LogD: 5.78

Aromatic Rings: ┄

Heavy Atoms: 17

QED Weighted: 0.56

Np Likeness Score: 0.50

References

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

Source

Source(1):

• Patent Bioactivity Data