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

ID: ALA2287736

PubChem CID: 76316496

Max Phase: Preclinical

Molecular Formula: C24H32O3

Molecular Weight: 368.52

Molecule Type: Small molecule

Names and Identifiers

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

Standard InChI:  InChI=1S/C24H32O3/c1-5-6-7-8-11-19(25)22-21(20-17(3)14-16(2)15-18(20)4)23(26)27-24(22)12-9-10-13-24/h14-15H,5-13H2,1-4H3

Standard InChI Key:  IXBNQKKHWPBEMJ-UHFFFAOYSA-N

Molfile:  

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   36.6013  -15.6256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   36.5330  -14.8109    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   31.9309  -16.1209    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   32.6378  -17.3494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.3475  -16.9400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   32.6361  -15.7121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.6336  -14.8949    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.2218  -17.3485    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   34.8444  -14.6515    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   33.4096  -14.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   35.0588  -16.7556    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.8421  -17.5407    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   35.8760  -16.7454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   36.2934  -17.4479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   37.1105  -17.4377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   37.5280  -18.1402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   38.3451  -18.1300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   38.7625  -18.8325    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

Alternative Forms

1. Parent:

   

   ALA2287736

   4-Heptanoyl-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: 368.52

Molecular Weight (Monoisotopic): 368.2351

AlogP: 5.77

#Rotatable Bonds: 7

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: 7.27

CX LogD: 7.27

Aromatic Rings: 1

Heavy Atoms: 27

QED Weighted: 0.45

Np Likeness Score: 0.32

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