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(+/-)-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
Associated Targets(non-human)
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 |
Drug Indications
MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
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Mechanisms of Action
Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
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Calculated Properties
Molecular Weight: 240.34 | Molecular Weight (Monoisotopic): 240.1725 | AlogP: 3.07 | #Rotatable Bonds: 4 |
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: 2.94 | CX LogD: 2.94 |
Aromatic Rings: ┄ | Heavy Atoms: 17 | QED Weighted: 0.71 | Np 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] |