(Z)-2,8,8-tribromo-1,7-dichloro-2,6-dimethyloct-5-en-3-yl acetate

ID: ALA2271704

PubChem CID: 76334216

Max Phase: Preclinical

Molecular Formula: C12H17Br3Cl2O2

Molecular Weight: 503.88

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CC(=O)OC(C/C=C(/C)C(Cl)C(Br)Br)C(C)(Br)CCl

Standard InChI:  InChI=1S/C12H17Br3Cl2O2/c1-7(10(17)11(13)14)4-5-9(19-8(2)18)12(3,15)6-16/h4,9-11H,5-6H2,1-3H3/b7-4-

Standard InChI Key:  DTCZNJROCVEBBU-DAXSKMNVSA-N

Molfile:  

     RDKit          2D

 19 18  0  0  0  0  0  0  0  0999 V2000
   14.5376   -8.3542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2521   -7.9417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9665   -8.3542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6810   -7.9417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9665   -9.1792    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.3955   -8.3542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1099   -7.9417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.8245   -8.3542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1099   -7.1167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.8244   -6.7042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.3955   -6.7042    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   18.8244   -5.8792    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
   15.2521   -7.1167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9665   -6.7042    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   14.5335   -7.5251    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
   16.6810   -9.5917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6810  -10.4168    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.3955   -9.1792    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.5390   -7.1167    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0
  2  3  1  0
  3  4  1  0
  3  5  1  0
  4  6  1  0
  6  7  2  0
  7  8  1  0
  7  9  1  0
  9 10  1  0
  9 11  1  0
 10 12  1  0
  2 13  1  0
 13 14  1  0
  2 15  1  0
  5 16  1  0
 16 17  1  0
 16 18  2  0
 10 19  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA2271704

   [(Z)-2,8,8-tribromo-1,7-dichloro-2,6-dimethyloct-5-en-3-yl] acetate

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: 503.88

Molecular Weight (Monoisotopic): 499.8156

AlogP: 5.37

#Rotatable Bonds: 7

Polar Surface Area: 26.30

Molecular Species: NEUTRAL

HBA: 2

HBD: ┄

#RO5 Violations: 2

HBA (Lipinski): 2

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): 2

CX Acidic pKa: ┄

CX Basic pKa: ┄

CX LogP: 4.35

CX LogD: 4.35

Aromatic Rings: ┄

Heavy Atoms: 19

QED Weighted: 0.27

Np Likeness Score: 1.31

References

1. Argandoña VH, Rovirosa J, San-Martín A, Riquelme A, Díaz-Marrero AR, Cueto M, Darias J, Santana O, Guadaño A, González-Coloma A..  (2002)  Antifeedant effects of marine halogenated monoterpenes.,  50  (24): [PMID:12428955] [10.1021/jf025857p]

Source

Source(1):

• Scientific Literature