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

ID: ALA2229599

Cas Number: 101221-23-2

PubChem CID: 15351900

Max Phase: Preclinical

Molecular Formula: C10H16O2

Molecular Weight: 168.24

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CC12CCC(C(=O)C1)C(C)(C)O2

Standard InChI:  InChI=1S/C10H16O2/c1-9(2)7-4-5-10(3,12-9)6-8(7)11/h7H,4-6H2,1-3H3

Standard InChI Key:  RFXTXEOQEMTRHL-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

 12 13  0  0  0  0  0  0  0  0999 V2000
   22.6668   -3.9659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.0152   -3.8129    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.9449   -3.1942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.2753   -4.1169    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.8041   -2.8230    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.1123   -3.0994    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.4491   -3.3808    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.2652   -2.1693    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.0506   -1.9522    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.6803   -1.5849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.8000   -4.5977    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.5450   -2.6395    0.0000 O   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  0
  6  8  1  0
  8  9  1  0
  8 10  1  0
  2 11  1  0
  3 12  2  0
M  END

Alternative Forms

1. Parent:

   

   ALA2229599

   3-oxo-1,8-cineole

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: 168.24

Molecular Weight (Monoisotopic): 168.1150

AlogP: 1.92

#Rotatable Bonds: ┄

Polar Surface Area: 26.30

Molecular Species: NEUTRAL

HBA: 2

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 2

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: ┄

CX LogP: 1.66

CX LogD: 1.66

Aromatic Rings: ┄

Heavy Atoms: 12

QED Weighted: 0.55

Np Likeness Score: 2.89

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