(1R,Z)-1-isopropyl-1,2,3,3a,5,6-hexahydroazulene-4,7-dione

ID: ALA4862756

PubChem CID: 164619119

Max Phase: Preclinical

Molecular Formula: C13H18O2

Molecular Weight: 206.28

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CC(C)[C@H]1CCC2C(=O)CCC(=O)C=C21

Standard InChI:  InChI=1S/C13H18O2/c1-8(2)10-4-5-11-12(10)7-9(14)3-6-13(11)15/h7-8,10-11H,3-6H2,1-2H3/t10-,11?/m1/s1

Standard InChI Key:  FTYHNTGZCNBWBN-NFJWQWPMSA-N

Molfile:  

 
     RDKit          2D

 15 16  0  0  0  0  0  0  0  0999 V2000
   18.1703   -3.4868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.6853   -4.1543    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1703   -4.8217    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.9153   -5.6063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1083   -5.7778    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.4674   -6.2194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.3546   -4.8679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6828   -4.1172    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.3114   -3.4363    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.5780   -5.0593    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.9576   -4.5678    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.9550   -3.7419    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.5493   -3.2674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3775   -2.5265    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.8862   -5.4988    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 12  1  1  0
  1  2  1  0
  2  3  1  0
  3 11  1  0
  3  4  1  1
  4  5  1  0
  4  6  1  0
  7  8  1  0
  8  9  1  0
  7 10  1  0
 12 11  1  0
 12 13  1  0
 13  9  1  0
 10 11  2  0
 13 14  2  0
  7 15  2  0
M  END

Alternative Forms

1. Parent:

   

   ALA4862756

   ---

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: 206.28

Molecular Weight (Monoisotopic): 206.1307

AlogP: 2.53

#Rotatable Bonds: 1

Polar Surface Area: 34.14

Molecular Species: NEUTRAL

HBA: 2

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 2

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: ┄

CX LogP: 2.54

CX LogD: 2.54

Aromatic Rings: ┄

Heavy Atoms: 15

QED Weighted: 0.66

Np Likeness Score: 1.81

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