(+/-)-exo-4-Isopropyl-1-methyl-7-oxabicyclo[2.2.1]heptan-2-yl butanoate

ID: ALA2229605

PubChem CID: 76333238

Max Phase: Preclinical

Molecular Formula: C14H24O3

Molecular Weight: 240.34

Molecule Type: Small molecule

This compound is available for customization.

Associated Items:

Names and Identifiers

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

Standard InChI:  InChI=1S/C14H24O3/c1-5-6-12(15)16-11-9-14(10(2)3)8-7-13(11,4)17-14/h10-11H,5-9H2,1-4H3/t11-,13-,14-/m1/s1

Standard InChI Key:  ZKPFHYZAJWKIKY-MRVWCRGKSA-N

Molfile:  

     RDKit          2D

 17 18  0  0  0  0  0  0  0  0999 V2000
    0.7100   -3.2494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9921   -2.6246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5329   -2.1682    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3829   -2.8355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3260   -1.4444    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2885   -2.5260    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0698   -3.1164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2009   -1.6968    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9428   -2.0394    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1267   -0.8830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0319   -3.5739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5114   -3.8047    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1382   -4.5317    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5812   -5.2184    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3220   -4.5720    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9488   -5.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1326   -5.3393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  1  4  1  0
  4  5  1  0
  5  3  1  0
  3  6  1  0
  6  7  1  0
  7  4  1  0
  3  8  1  6
  8  9  1  0
  8 10  1  0
  4 11  1  6
  7 12  1  1
 12 13  1  0
 13 14  2  0
 13 15  1  0
 15 16  1  0
 16 17  1  0
M  END

Alternative Forms

  1. Parent:

Associated Targets(non-human)

Lolium rigidum (323 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
Radish (446 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Molecule Features

Natural Product: NoOral: NoChemical Probe: NoParenteral: No
Molecule Type: Small moleculeTopical: NoFirst In Class: NoBlack Box: No
Chirality: NoAvailability: NoProdrug: No

Drug Indications

MESH IDMESH Heading EFO IDsEFO TermsMax Phase for IndicationReferences

Mechanisms of Action

Mechanism of ActionAction Typetarget IDTarget NameTarget TypeTarget OrganismBinding Site NameReferences

Calculated Properties

Molecular Weight: 240.34Molecular Weight (Monoisotopic): 240.1725AlogP: 3.07#Rotatable Bonds: 4
Polar Surface Area: 35.53Molecular Species: NEUTRALHBA: 3HBD:
#RO5 Violations: HBA (Lipinski): 3HBD (Lipinski): #RO5 Violations (Lipinski):
CX Acidic pKa: CX Basic pKa: CX LogP: 2.94CX LogD: 2.94
Aromatic Rings: Heavy Atoms: 17QED Weighted: 0.71Np Likeness Score: 2.24

References

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

Source