4-(2,2-dimethylbutanoyl)-3-mesityl-1-oxaspiro[4.4]non-3-en-2-one

ID: ALA2287729

PubChem CID: 76323831

Max Phase: Preclinical

Molecular Formula: C23H30O3

Molecular Weight: 354.49

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CCC(C)(C)C(=O)C1=C(c2c(C)cc(C)cc2C)C(=O)OC12CCCC2

Standard InChI:  InChI=1S/C23H30O3/c1-7-22(5,6)20(24)19-18(17-15(3)12-14(2)13-16(17)4)21(25)26-23(19)10-8-9-11-23/h12-13H,7-11H2,1-6H3

Standard InChI Key:  OVMTZOQVXGUVGE-UHFFFAOYSA-N

Molfile:  

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   20.9921  -11.5933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   19.7043  -11.2911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   17.0269  -11.6798    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   19.2125  -11.9413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2352  -10.6192    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.4538  -10.8585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8004  -10.3677    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.4497  -12.7233    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2329  -13.5084    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.2668  -12.7131    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6842  -13.4156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6665  -12.0003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.0819  -12.7119    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.4915  -13.4190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 20 22  1  0
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 25 26  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA2287729

   4-(2,2-Dimethylbutanoyl)-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: 354.49

Molecular Weight (Monoisotopic): 354.2195

AlogP: 5.24

#Rotatable Bonds: 4

Polar Surface Area: 43.37

Molecular Species: ┄

HBA: 3

HBD: ┄

#RO5 Violations: 1

HBA (Lipinski): 3

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): 1

CX Acidic pKa: ┄

CX Basic pKa: ┄

CX LogP: 7.03

CX LogD: 7.03

Aromatic Rings: 1

Heavy Atoms: 26

QED Weighted: 0.69

Np Likeness Score: 0.20

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