(+/-)-exo-1,3,3-Trimethyl-2-oxabicyclo[2.2.2]octan-5-yl 3,3-dimethylbutanoate

ID: ALA2229598

PubChem CID: 76333236

Max Phase: Preclinical

Molecular Formula: C16H28O3

Molecular Weight: 268.40

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CC(C)(C)CC(=O)O[C@H]1C[C@@]2(C)CC[C@H]1C(C)(C)O2

Standard InChI:  InChI=1S/C16H28O3/c1-14(2,3)10-13(17)18-12-9-16(6)8-7-11(12)15(4,5)19-16/h11-12H,7-10H2,1-6H3/t11-,12+,16-/m1/s1

Standard InChI Key:  SZFYRKRGIYVSEE-BFQNTYOBSA-N

Molfile:  

     RDKit          2D

 19 20  0  0  0  0  0  0  0  0999 V2000
   33.2614   -3.9329    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.6098   -3.7798    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.5395   -3.1612    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.8699   -4.0838    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.3987   -2.7900    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   32.7069   -3.0664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.0437   -3.3478    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.8598   -2.1363    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.6452   -1.9192    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.2749   -1.5518    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.3946   -4.5647    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.1396   -2.6065    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   34.9200   -2.8489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.5201   -2.2942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.1004   -3.6459    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   36.3006   -2.5365    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   36.9006   -1.9818    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   36.4809   -3.3336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   37.0873   -2.7446    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  1  3  1  0
  2  4  1  0
  2  5  1  0
  3  6  1  0
  4  7  1  0
  5  8  1  0
  6  7  1  1
  6  8  1  0
  8  9  1  0
  8 10  1  0
  2 11  1  6
  3 12  1  1
 12 13  1  0
 13 14  1  0
 13 15  2  0
 14 16  1  0
 16 17  1  0
 16 18  1  0
 16 19  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA2229598

   3-exo-t-butylacetoxy-1,8-cineole

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: 268.40

Molecular Weight (Monoisotopic): 268.2038

AlogP: 3.70

#Rotatable Bonds: 2

Polar Surface Area: 35.53

Molecular Species: NEUTRAL

HBA: 3

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 3

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: ┄

CX LogP: 3.10

CX LogD: 3.10

Aromatic Rings: ┄

Heavy Atoms: 19

QED Weighted: 0.72

Np Likeness Score: 2.18

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