(Z)-2,3,4,4a,6,7-hexahydro-1H-benzo[7]annulene-5,8-dione

ID: ALA4858342

PubChem CID: 164613095

Max Phase: Preclinical

Molecular Formula: C11H14O2

Molecular Weight: 178.23

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  O=C1C=C2CCCCC2C(=O)CC1

Standard InChI:  InChI=1S/C11H14O2/c12-9-5-6-11(13)10-4-2-1-3-8(10)7-9/h7,10H,1-6H2

Standard InChI Key:  GSLKZJKDTJLOLQ-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

 13 14  0  0  0  0  0  0  0  0999 V2000
   15.7437  -11.7703    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0728  -11.0175    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7003  -10.3344    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9648  -11.9624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9359  -10.1651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7637   -9.4220    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.2769  -12.4033    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.3453  -11.4705    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3399  -10.6410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6227  -10.2332    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9063  -10.6505    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9119  -11.4800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6336  -11.8923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  1  4  1  0
  9  5  1  0
  5  3  1  0
  4  8  2  0
  5  6  2  0
  1  7  2  0
  9  8  1  0
  8 13  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA4858342

   ---

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: 178.23

Molecular Weight (Monoisotopic): 178.0994

AlogP: 2.04

#Rotatable Bonds: ┄

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: 1.96

CX LogD: 1.96

Aromatic Rings: ┄

Heavy Atoms: 13

QED Weighted: 0.57

Np Likeness Score: 1.26

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