(1R,2R,4R)-2,4-dichloro-1-(2-chlorovinyl)-1-methyl-5-methylenecyclohexane

ID: ALA2271706

PubChem CID: 15096492

Max Phase: Preclinical

Molecular Formula: C10H13Cl3

Molecular Weight: 239.57

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  C=C1C[C@](C)(/C=C/Cl)[C@H](Cl)C[C@H]1Cl

Standard InChI:  InChI=1S/C10H13Cl3/c1-7-6-10(2,3-4-11)9(13)5-8(7)12/h3-4,8-9H,1,5-6H2,2H3/b4-3+/t8-,9-,10+/m1/s1

Standard InChI Key:  UIGKAXNXTQIYIW-XWUSIBNTSA-N

Molfile:  

     RDKit          2D

 13 13  0  0  0  0  0  0  0  0999 V2000
   27.3330   -7.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.3330   -7.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.0451   -8.3582    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.7571   -7.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.7571   -7.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.0451   -6.7082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.4728   -6.7145    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   29.4709   -8.3635    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.5331   -7.7332    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.9164   -8.6624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.3248   -9.3792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.9084  -10.0913    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   26.6174   -6.7145    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  1  6  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  5  7  1  1
  4  8  2  0
  2  9  1  1
  2 10  1  0
 10 11  2  0
 11 12  1  0
  1 13  1  6
M  END

Alternative Forms

1. Parent:

   

   ALA2271706

   (1R,2R,4R)-2,4-dichloro-1-[(E)-2-chloroethenyl]-1-methyl-5-methylidenecyclohexane

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: 239.57

Molecular Weight (Monoisotopic): 238.0083

AlogP: 4.31

#Rotatable Bonds: 1

Polar Surface Area: 0.00

Molecular Species: ┄

HBA: ┄

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): ┄

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: ┄

CX LogP: 3.83

CX LogD: 3.83

Aromatic Rings: ┄

Heavy Atoms: 13

QED Weighted: 0.47

Np Likeness Score: 2.42

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