(R)-5-Nonylfuran-2(5H)-one

ID: ALA3902636

PubChem CID: 129383800

Max Phase: Preclinical

Molecular Formula: C13H22O2

Molecular Weight: 210.32

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CCCCCCCCC[C@@H]1C=CC(=O)O1

Standard InChI:  InChI=1S/C13H22O2/c1-2-3-4-5-6-7-8-9-12-10-11-13(14)15-12/h10-12H,2-9H2,1H3/t12-/m1/s1

Standard InChI Key:  NOSYWYYBOOZFKS-GFCCVEGCSA-N

Molfile:  

     RDKit          2D

 15 15  0  0  0  0  0  0  0  0999 V2000
    4.3336  -20.9705    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1507  -20.9705    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4051  -20.1938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7422  -19.7116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0834  -20.1938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6303  -21.6322    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3061  -19.9416    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1358  -19.1423    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3585  -18.8902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1883  -18.0909    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7953  -17.5438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5726  -17.7960    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1797  -17.2489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9570  -17.5011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5640  -16.9540    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  1  1  0
  2  6  2  0
  5  7  1  6
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA3902636

   ---

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: 210.32

Molecular Weight (Monoisotopic): 210.1620

AlogP: 3.61

#Rotatable Bonds: 8

Polar Surface Area: 26.30

Molecular Species: NEUTRAL

HBA: 2

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 2

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 10.57

CX Basic pKa: ┄

CX LogP: 4.59

CX LogD: 4.59

Aromatic Rings: ┄

Heavy Atoms: 15

QED Weighted: 0.45

Np Likeness Score: 2.06

References

1. Sweidan A, Chollet-Krugler M, van de Weghe P, Chokr A, Tomasi S, Bonnaure-Mallet M, Bousarghin L..  (2016)  Design, synthesis and biological evaluation of potential antibacterial butyrolactones.,  24  (22): [PMID:27687969] [10.1016/j.bmc.2016.09.040]

Source

Source(1):

• Scientific Literature