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

ID: ALA2287717

PubChem CID: 76331067

Max Phase: Preclinical

Molecular Formula: C18H22O3

Molecular Weight: 286.37

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  COC1=C(c2c(C)cc(C)cc2C)C(=O)OC12CCCC2

Standard InChI:  InChI=1S/C18H22O3/c1-11-9-12(2)14(13(3)10-11)15-16(20-4)18(21-17(15)19)7-5-6-8-18/h9-10H,5-8H2,1-4H3

Standard InChI Key:  FJHUUVJFRXNNNZ-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

 21 23  0  0  0  0  0  0  0  0999 V2000
    4.9677   -2.7187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7214   -2.4020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6530   -1.5872    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8570   -1.4004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4335   -2.0998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0510   -2.8973    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0499   -3.7168    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7579   -4.1258    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4676   -3.7163    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4648   -2.8937    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7561   -2.4884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7537   -1.6712    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3418   -4.1248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1759   -4.1238    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1711   -2.4823    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9417   -2.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9644   -1.4279    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1831   -1.6671    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5297   -1.1763    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1789   -3.5320    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9747   -3.7176    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
M  END

Alternative Forms

1. Parent:

   

   ALA2287717

   4-Methoxy-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: 286.37

Molecular Weight (Monoisotopic): 286.1569

AlogP: 3.84

#Rotatable Bonds: 2

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: 4.47

CX LogD: 4.47

Aromatic Rings: 1

Heavy Atoms: 21

QED Weighted: 0.77

Np Likeness Score: 0.53

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