1'-Acetoxyeugenol acetate
PubChem CID: 4484222
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| Compound Synonyms | 1'-Acetoxyeugenol, 1'-Acetoxyeugenol acetate, 53890-24-7, [4-(1-acetyloxyprop-2-enyl)-2-methoxyphenyl] acetate, Benzenemethanol, 4-(acetyloxy)-alpha-ethenyl-3-methoxy-, acetate, 4-(Acetyloxy)-alpha-ethenyl-3-methoxybenzenemethanol acetate, 1a(2)-Acetoxyeugenol acetate, 1'-S-1'-Acetoxyeugenol acetate, DTXSID50866370, NKRBAUXTIWONOV-UHFFFAOYSA-N, 1-(4-Acetoxy-3-methoxyphenyl)allyl acetate, [4-(1-acetoxyallyl)-2-methoxy-phenyl] acetate, Benzenemethanol, 4-(acetyloxy)-.alpha.-ethenyl-3-methoxy-, acetate, Benzenemethanol, 4-(acetyloxy)-.alpha.-ethenyl-3-methoxy-, 1-acetate |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 61.8 |
| Hydrogen Bond Donor Count | 0.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | C1CCCCC1 |
| Np Classifier Class | Cinnamic acids and derivatives |
| Deep Smiles | C=CCcccccc6)OC)))OC=O)C)))))))OC=O)C |
| Heavy Atom Count | 19.0 |
| Classyfire Class | Phenol esters |
| Description | Constituent of Alpinia galanga (greater galangal). 1'-Acetoxyeugenol acetate is found in herbs and spices. |
| Scaffold Graph Node Level | C1CCCCC1 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 339.0 |
| Database Name | cmaup_ingredients;fooddb_chem_all;hmdb_chem_all;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | [4-(1-acetyloxyprop-2-enyl)-2-methoxyphenyl] acetate |
| Prediction Hob | 1.0 |
| Class | Phenol esters |
| Veber Rule | True |
| Classyfire Superclass | Benzenoids |
| Xlogp | 2.2 |
| Superclass | Benzenoids |
| Gsk 4 400 Rule | True |
| Molecular Formula | C14H16O5 |
| Scaffold Graph Node Bond Level | c1ccccc1 |
| Prediction Swissadme | 1.0 |
| Inchi Key | NKRBAUXTIWONOV-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.2857142857142857 |
| Logs | -2.629 |
| Rotatable Bond Count | 7.0 |
| Logd | 1.902 |
| Synonyms | 1'-Acetoxyeugenol acetate, 1'-Acetoxyeugenol acetic acid, 1'-Acetoxyeugenol, 1-[4-(Acetyloxy)-3-methoxyphenyl]prop-2-en-1-yl acetic acid, 1'-acetoxy-eugenol-acetate, 1'-acetoxyeugenol acetate, 1'-acetoxyeugenol acetate (ii), 1'-s-1'-acetoxyeugenol acetate |
| Esol Class | Soluble |
| Functional Groups | C=CC, COC(C)=O, cOC, cOC(C)=O |
| Compound Name | 1'-Acetoxyeugenol acetate |
| Kingdom | Organic compounds |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 264.1 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 264.1 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 264.27 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| Molecular Framework | Aromatic homomonocyclic compounds |
| Lipinski Rule Of 5 | True |
| Esol | -2.623601610526315 |
| Inchi | InChI=1S/C14H16O5/c1-5-12(18-9(2)15)11-6-7-13(19-10(3)16)14(8-11)17-4/h5-8,12H,1H2,2-4H3 |
| Smiles | CC(=O)OC1=C(C=C(C=C1)C(C=C)OC(=O)C)OC |
| Nring | 1.0 |
| Np Classifier Biosynthetic Pathway | Shikimates and Phenylpropanoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Taxonomy Direct Parent | Phenol esters |
| Np Classifier Superclass | Phenylpropanoids (C6-C3) |
- 1. Outgoing r'ship
FOUND_INto/from Alpinia Galanga (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all