7beta-Isopropyl-1,10beta-dimethyl-6,8,9-trihydro-naphthalen-3-one

ID: ALA2271431

PubChem CID: 76326933

Max Phase: Preclinical

Molecular Formula: C15H22O

Molecular Weight: 218.34

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CC1=CC(=O)C=C2C[C@H](C(C)C)CC[C@@]12C

Standard InChI:  InChI=1S/C15H22O/c1-10(2)12-5-6-15(4)11(3)7-14(16)9-13(15)8-12/h7,9-10,12H,5-6,8H2,1-4H3/t12-,15+/m1/s1

Standard InChI Key:  WWGLCDLYWNTMMZ-DOMZBBRYSA-N

Molfile:  

     RDKit          2D

 16 17  0  0  0  0  0  0  0  0999 V2000
    8.5681   -9.6701    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5681  -10.4873    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2734  -10.8918    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2734   -9.2574    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9787   -9.6701    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9752  -10.4873    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6773  -10.8966    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3873  -10.4933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3908   -9.6761    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6842   -9.2622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8610  -10.8969    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.9714   -8.8529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0927  -10.9058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0881  -11.7230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8027  -10.5012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2734   -8.4402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  1  4  2  0
  2  3  1  0
  3  6  2  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
  2 11  2  0
  5 12  1  1
  8 13  1  1
 13 14  1  0
 13 15  1  0
  4 16  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA2271431

   (4aS,7R)-4,4a-dimethyl-7-propan-2-yl-5,6,7,8-tetrahydronaphthalen-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: 218.34

Molecular Weight (Monoisotopic): 218.1671

AlogP: 3.90

#Rotatable Bonds: 1

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: 4.00

CX LogD: 4.00

Aromatic Rings: ┄

Heavy Atoms: 16

QED Weighted: 0.65

Np Likeness Score: 2.03

References

1. Zhu BC, Henderson G, Sauer AM, Crowe W, Laine RA..  (2010)  Structural requirements for repellency: norsesquiterpenes and sesquiterpenoid derivatives of nootkatone against the Formosan subterranean termite (Isoptera: Rhinotermitidae).,  66  (8): [PMID:20602525] [10.1002/ps.1956]

Source

Source(1):

• Scientific Literature