(4aS,5R,8aS)-5,8a-dipropyloctahydronaphthalen-1(2H)-one

ID: ALA4535559

PubChem CID: 102265325

Max Phase: Preclinical

Molecular Formula: C16H28O

Molecular Weight: 236.40

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CCC[C@@H]1CCC[C@]2(CCC)C(=O)CCC[C@@H]12

Standard InChI:  InChI=1S/C16H28O/c1-3-7-13-8-6-12-16(11-4-2)14(13)9-5-10-15(16)17/h13-14H,3-12H2,1-2H3/t13-,14+,16+/m1/s1

Standard InChI Key:  JBOYOLSVSHBHOP-YCPHGPKFSA-N

Molfile:  

 
     RDKit          2D

 18 19  0  0  0  0  0  0  0  0999 V2000
   10.1406  -23.1414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1406  -23.9586    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8459  -24.3630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8459  -22.7286    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5512  -23.1414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5477  -23.9585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2497  -24.3679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9598  -23.9645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9632  -23.1474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2567  -22.7335    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5439  -22.3242    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5397  -24.7716    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.2590  -21.9163    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8325  -21.9219    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8252  -21.1048    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8468  -25.1802    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5549  -25.5881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5558  -26.4052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  1  4  1  0
  2  3  1  0
  3  6  1  0
  5  4  1  0
  5  6  1  0
  5 10  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
  5 11  1  1
  6 12  1  6
 10 13  2  0
 11 14  1  0
 14 15  1  0
  3 16  1  6
 16 17  1  0
 17 18  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA4535559

   (4aS,5R,8aS)-5,8a-dipropyl-2,3,4,4a,5,6,7,8-octahydronaphthalen-1-one

Molecule Features

Natural Product: Yes

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: 236.40

Molecular Weight (Monoisotopic): 236.2140

AlogP: 4.74

#Rotatable Bonds: 4

Polar Surface Area: 17.07

Molecular Species: NEUTRAL

HBA: 1

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 1

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: ┄

CX LogP: 5.36

CX LogD: 5.36

Aromatic Rings: ┄

Heavy Atoms: 17

QED Weighted: 0.69

Np Likeness Score: 1.70

References

1. Scharnow AM, Solinski AE, Wuest WM..  (2019)  Targeting S. mutans biofilms: a perspective on preventing dental caries.,  10  (7): [PMID:31391878] [10.1039/C9MD00015A]

Source

Source(1):

• Scientific Literature