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

ID: ALA2229484

PubChem CID: 76322364

Max Phase: Preclinical

Molecular Formula: C16H28O3

Molecular Weight: 268.40

Molecule Type: Small molecule

Names and Identifiers

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

Standard InChI:  InChI=1S/C16H28O3/c1-5-6-7-8-14(17)18-13-11-16(4)10-9-12(13)15(2,3)19-16/h12-13H,5-11H2,1-4H3/t12-,13+,16-/m1/s1

Standard InChI Key:  IYURTYXDWXBNCS-DVOMOZLQSA-N

Molfile:  

     RDKit          2D

 19 20  0  0  0  0  0  0  0  0999 V2000
   10.6836   -8.9998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0257   -8.8453    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9643   -8.2207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2788   -9.1522    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8126   -7.8459    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.1237   -8.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4542   -8.4090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2781   -7.1860    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0709   -6.9667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6876   -6.5959    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8085   -9.6377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5702   -7.6607    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.3581   -7.9053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9639   -7.3453    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5401   -8.7101    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.7518   -7.5901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3576   -7.0300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1456   -7.2747    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7513   -6.7147    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
 17 18  1  0
 18 19  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA2229484

   3-Exo-hexoxy-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: 3.85

#Rotatable Bonds: 5

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: 3.41

CX LogD: 3.41

Aromatic Rings: ┄

Heavy Atoms: 19

QED Weighted: 0.56

Np Likeness Score: 2.38

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