6-(dibromomethyl)-2-(1,2-dichloropropan-2-yl)-5-methyl-3,6-dihydro-2H-pyran

ID: ALA2271703

PubChem CID: 76319758

Max Phase: Preclinical

Molecular Formula: C10H14Br2Cl2O

Molecular Weight: 380.94

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CC1=CCC(C(C)(Cl)CCl)OC1C(Br)Br

Standard InChI:  InChI=1S/C10H14Br2Cl2O/c1-6-3-4-7(10(2,14)5-13)15-8(6)9(11)12/h3,7-9H,4-5H2,1-2H3

Standard InChI Key:  FVPHWLFPVMYUFV-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

 15 15  0  0  0  0  0  0  0  0999 V2000
    9.6958   -7.2333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6958   -8.0583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4077   -8.4665    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.1197   -8.0583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1197   -7.2333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4077   -6.8165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8354   -6.8228    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8336   -8.4718    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8324   -9.2968    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
   12.5486   -8.0603    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    8.9818   -8.4718    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2667   -8.0603    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9830   -9.2968    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2624   -8.8790    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    8.2656   -7.2353    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  2  0
  5  7  1  0
  4  8  1  0
  8  9  1  0
  8 10  1  0
  2 11  1  0
 11 12  1  0
 11 13  1  0
 11 14  1  0
 12 15  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA2271703

   6-(dibromomethyl)-2-(1,2-dichloropropan-2-yl)-5-methyl-3,6-dihydro-2H-pyran

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: 380.94

Molecular Weight (Monoisotopic): 377.8788

AlogP: 4.44

#Rotatable Bonds: 3

Polar Surface Area: 9.23

Molecular Species: NEUTRAL

HBA: 1

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 1

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: ┄

CX LogP: 3.56

CX LogD: 3.56

Aromatic Rings: ┄

Heavy Atoms: 15

QED Weighted: 0.52

Np Likeness Score: 1.25

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