4-ethoxy-3-mesityl-1-oxaspiro[4.4]non-3-en-2-one

ID: ALA2287718

PubChem CID: 76309243

Max Phase: Preclinical

Molecular Formula: C19H24O3

Molecular Weight: 300.40

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CCOC1=C(c2c(C)cc(C)cc2C)C(=O)OC12CCCC2

Standard InChI:  InChI=1S/C19H24O3/c1-5-21-17-16(15-13(3)10-12(2)11-14(15)4)18(20)22-19(17)8-6-7-9-19/h10-11H,5-9H2,1-4H3

Standard InChI Key:  IHZJJASANOHYDC-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

 22 24  0  0  0  0  0  0  0  0999 V2000
   12.1119   -2.4670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8656   -2.1502    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7973   -1.3355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0012   -1.1487    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5778   -1.8480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1953   -2.6455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1941   -3.4651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9022   -3.8740    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6118   -3.4646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6090   -2.6419    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9004   -2.2367    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8979   -1.4195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4861   -3.8731    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3202   -3.8721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3153   -2.2305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0860   -2.4982    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1087   -1.1761    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3273   -1.4154    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6739   -0.9246    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.3231   -3.2802    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1190   -3.4658    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3561   -4.2479    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  1  0
  4  5  1  0
  5  1  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11  6  1  0
 11 12  1  0
  7 13  1  0
  9 14  1  0
 10 15  1  0
 15 16  2  0
 16  5  1  0
  5 17  1  0
 17 18  1  0
 18 15  1  0
 18 19  2  0
 16 20  1  0
 20 21  1  0
 21 22  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA2287718

   4-Ethoxy-3-(2,4,6-trimethylphenyl)-1-oxaspiro[4.4]non-3-en-2-one

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: 300.40

Molecular Weight (Monoisotopic): 300.1725

AlogP: 4.23

#Rotatable Bonds: 3

Polar Surface Area: 35.53

Molecular Species: NEUTRAL

HBA: 3

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 3

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: ┄

CX LogP: 4.82

CX LogD: 4.82

Aromatic Rings: 1

Heavy Atoms: 22

QED Weighted: 0.78

Np Likeness Score: 0.22

References

1. Zhao JH, Wang ZC, Ji MH, Cheng JL, Zhu GN, Yu CM..  (2012)  Synthesis and bioactivity evaluation of novel spiromesifen derivatives.,  68  (1): [PMID:21997953] [10.1002/ps.2248]

Source

Source(1):

• Scientific Literature