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

ID: ALA2271430

PubChem CID: 76308801

Max Phase: Preclinical

Molecular Formula: C14H20O

Molecular Weight: 204.31

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CC(C)[C@@H]1CC[C@@]2(C)C=CC(=O)C=C2C1

Standard InChI:  InChI=1S/C14H20O/c1-10(2)11-4-6-14(3)7-5-13(15)9-12(14)8-11/h5,7,9-11H,4,6,8H2,1-3H3/t11-,14+/m1/s1

Standard InChI Key:  HXHXQZRSEHKYEM-RISCZKNCSA-N

Molfile:  

     RDKit          2D

 15 16  0  0  0  0  0  0  0  0999 V2000
    1.8325   -9.3110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8325  -10.1282    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5378  -10.5327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5378   -8.8983    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2430   -9.3110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2396  -10.1282    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9416  -10.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6517  -10.1342    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6551   -9.3170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9486   -8.9032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1254  -10.5378    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2357   -8.4938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3571  -10.5468    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3525  -11.3640    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0671  -10.1422    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
M  END

Alternative Forms

1. Parent:

   

   ALA2271430

   (4aS,7R)-4a-methyl-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: 204.31

Molecular Weight (Monoisotopic): 204.1514

AlogP: 3.51

#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: 3.76

CX LogD: 3.76

Aromatic Rings: ┄

Heavy Atoms: 15

QED Weighted: 0.64

Np Likeness Score: 2.40

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