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

ID: ALA2287737

PubChem CID: 76334650

Max Phase: Preclinical

Molecular Formula: C23H30O3

Molecular Weight: 354.49

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  Cc1cc(C)c(C2=C(C(=O)CC(C)(C)C)C3(CCCC3)OC2=O)c(C)c1

Standard InChI:  InChI=1S/C23H30O3/c1-14-11-15(2)18(16(3)12-14)19-20(17(24)13-22(4,5)6)23(26-21(19)25)9-7-8-10-23/h11-12H,7-10,13H2,1-6H3

Standard InChI Key:  FYNUIOVGICLBAE-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

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    4.8999  -20.4082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5174  -21.2057    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.2243  -22.4342    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9340  -22.0247    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9311  -21.2021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2225  -20.7968    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6375  -20.7907    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4081  -21.0584    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4308  -19.7363    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6495  -19.9755    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9961  -19.4847    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6453  -21.8404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4285  -22.6255    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4624  -21.8301    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8798  -22.5327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6970  -22.5224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4802  -23.2454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2816  -23.2363    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 23 26  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA2287737

   4-(3,3-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: 3

Polar Surface Area: 43.37

Molecular Species: NEUTRAL

HBA: 3

HBD: ┄

#RO5 Violations: 1

HBA (Lipinski): 3

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): 1

CX Acidic pKa: ┄

CX Basic pKa: ┄

CX LogP: 6.52

CX LogD: 6.52

Aromatic Rings: 1

Heavy Atoms: 26

QED Weighted: 0.70

Np Likeness Score: 0.09

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