(1S)-ethyl 5,7-dioxo-1,2,3,4,4a,5,6,7-octahydronaphthalene-1-carboxylate

ID: ALA4857883

PubChem CID: 164610900

Max Phase: Preclinical

Molecular Formula: C13H16O4

Molecular Weight: 236.27

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CCOC(=O)[C@H]1CCCC2C(=O)CC(=O)C=C21

Standard InChI:  InChI=1S/C13H16O4/c1-2-17-13(16)10-5-3-4-9-11(10)6-8(14)7-12(9)15/h6,9-10H,2-5,7H2,1H3/t9?,10-/m0/s1

Standard InChI Key:  WIPYRCIHPLSISO-AXDSSHIGSA-N

Molfile:  

 
     RDKit          2D

 17 18  0  0  0  0  0  0  0  0999 V2000
   25.8377   -4.6918    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.5496   -4.2834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.5496   -3.4584    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.8377   -3.0418    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.2636   -4.6970    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   25.8376   -2.2167    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   25.1256   -4.2834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.1256   -3.4584    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.4152   -3.0482    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.7001   -3.4584    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.7000   -4.2833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.4151   -4.6982    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.4162   -5.5232    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.7022   -5.9366    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   25.1313   -5.9347    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   25.1324   -6.7597    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.4184   -7.1733    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  8  4  1  0
  7  1  2  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  2  5  2  0
  4  6  2  0
  8  7  1  0
  7 12  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  1
 13 14  2  0
 13 15  1  0
 15 16  1  0
 16 17  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA4857883

   ---

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Unknown

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 236.27

Molecular Weight (Monoisotopic): 236.1049

AlogP: 1.43

#Rotatable Bonds: 2

Polar Surface Area: 60.44

Molecular Species: NEUTRAL

HBA: 4

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 4

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 8.41

CX Basic pKa: ┄

CX LogP: 1.76

CX LogD: 1.72

Aromatic Rings: ┄

Heavy Atoms: 17

QED Weighted: 0.54

Np Likeness Score: 0.69

References

1. Zhou S, Huang G, Chen G, Liu J..  (2021)  Synthesis, activity and mechanism for double-ring conjugated enones.,  49  [PMID:34390826] [10.1016/j.bmcl.2021.128315]

Source

Source(1):

• Scientific Literature