1,3,3-trimethyl-2-oxabicyclo[2.2.2]octane

ID: ALA1231862

Max Phase: Preclinical

Molecular Formula: C10H18O

Molecular Weight: 154.25

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CC1(C)O[C@]2(C)CC[C@H]1CC2

Standard InChI:  InChI=1S/C10H18O/c1-9(2)8-4-6-10(3,11-9)7-5-8/h8H,4-7H2,1-3H3/t8-,10+

Standard InChI Key:  WEEGYLXZBRQIMU-WAAGHKOSSA-N

Molfile:  

     RDKit          2D

 11 12  0  0  0  0  0  0  0  0999 V2000
   -0.1882   -0.4174    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0275   -0.7763    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1347   -0.0209    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3309    0.3310    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2932    1.2271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0485    0.6212    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2006   -1.2423    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4077   -0.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5845    0.8046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2326   -0.0089    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5603   -0.7643    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  1  6  1  0
  1  7  1  6
  1 11  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  6
  4  8  1  0
  5  6  1  0
  8  9  1  0
 10  8  1  0
  8 11  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA1231862

   ---

Molecule Features

Natural Product: Yes

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: 154.25

Molecular Weight (Monoisotopic): 154.1358

AlogP: 2.74

#Rotatable Bonds: ┄

Polar Surface Area: 9.23

Molecular Species: NEUTRAL

HBA: 1

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 1

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: ┄

CX LogP: 2.35

CX LogD: 2.35

Aromatic Rings: ┄

Heavy Atoms: 11

QED Weighted: 0.52

Np Likeness Score: 2.78

References

1. Barton AF, Dell B, Knight AR..  (2010)  Herbicidal activity of cineole derivatives.,  58  (18): [PMID:20715837] [10.1021/jf101827v]

Source

Source(1):

• Scientific Literature