1'-Acetoxychavicol acetate, (+/-)-
PubChem CID: 400072
Connections displayed (default: 10).
Loading graph...
| Compound Synonyms | Galangal acetate, 1'-Acetoxychavicol acetate, (+/-)-, Galangal acetate, (RS)-, Galangal acetate, (+/-)-, [4-(1-acetyloxyprop-2-enyl)phenyl] acetate, 53890-21-4, UNII-734CNR85EV, 734CNR85EV, ACETOXYCHAVICOL ACETATE, D/L-1''-, (+/-)-1'-acetoxychavicol acetate, Benzenemethanol, 4-(acetyloxy)-alpha-ethenyl-, 1-acetate, 1-[4-(acetyloxy)phenyl]prop-2-en-1-yl acetate, 1\'-acetoxychavicol acetate, CHEMBL359887, SCHEMBL3673490, D,L-1?-Acetoxychavicol Acetate, 4-(1-acetoxyallyl)phenyl acetate, Acetoxychavicol acetate,d/l-1''-, CCA94622, [4-(1-acetoxyallyl)phenyl] acetate, NSC711510, AKOS040734785, NSC-711510, NCI60_039115, G78428, EN300-18581658, Q27266132, BENZENEMETHANOL, 4-(ACETYLOXY)-.ALPHA.-ETHENYL-, 1-ACETATE |
|---|---|
| Topological Polar Surface Area | 52.6 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 17.0 |
| Description | Constituent of Alpinia galanga (greater galangal). 1'S-Acetoxychavicol acetate is found in herbs and spices. |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 290.0 |
| Database Name | cmaup_ingredients;fooddb_chem_all;hmdb_chem_all;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Uniprot Id | n.a. |
| Iupac Name | [4-(1-acetyloxyprop-2-enyl)phenyl] acetate |
| Prediction Hob | 1.0 |
| Class | Phenol esters |
| Xlogp | 2.2 |
| Superclass | Benzenoids |
| Molecular Formula | C13H14O4 |
| Prediction Swissadme | 0.0 |
| Inchi Key | JAMQIUWGGBSIKZ-UHFFFAOYSA-N |
| Fcsp3 | 0.2307692307692307 |
| Logs | -2.616 |
| Rotatable Bond Count | 6.0 |
| Logd | 1.844 |
| Synonyms | (1S)-1-[4-(acetyloxy)phenyl]prop-2-en-1-yl acetate, (alphaS)-4-(Acetyloxy)-alpha-ethenylbenzenemethanol, 1'-Acetoxychavicol acetate, 1'S-1'-Acetoxychavicol acetate, Galangal acetate, 1'-Acetoxychavicol acetic acid, (1S)-1-[4-(Acetyloxy)phenyl]prop-2-en-1-yl acetate, (AlphaS)-4-(acetyloxy)-alpha-ethenylbenzenemethanol, 1's-1'-Acetoxychavicol acetate, 1-[4-(Acetyloxy)phenyl]prop-2-en-1-yl acetic acid, 1's-Acetoxychavicol acetic acid |
| Compound Name | 1'-Acetoxychavicol acetate, (+/-)- |
| Kingdom | Organic compounds |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 234.089 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 234.089 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 234.25 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| Molecular Framework | Aromatic homomonocyclic compounds |
| Esol | -2.549832670588235 |
| Inchi | InChI=1S/C13H14O4/c1-4-13(17-10(3)15)11-5-7-12(8-6-11)16-9(2)14/h4-8,13H,1H2,2-3H3 |
| Smiles | CC(=O)OC1=CC=C(C=C1)C(C=C)OC(=O)C |
| Nring | 1.0 |
| Defined Bond Stereocenter Count | 0.0 |
| Taxonomy Direct Parent | Phenol esters |
- 1. Outgoing r'ship
FOUND_INto/from Alpina Galanga (Plant) Rel Props:Reference: - 2. Outgoing r'ship
FOUND_INto/from Alpinia Allhugas (Plant) Rel Props:Reference: - 3. Outgoing r'ship
FOUND_INto/from Alpinia Blepharocalyx (Plant) Rel Props:Reference: - 4. Outgoing r'ship
FOUND_INto/from Alpinia Bracteata (Plant) Rel Props:Reference: - 5. Outgoing r'ship
FOUND_INto/from Alpinia Calcarata (Plant) Rel Props:Reference: - 6. Outgoing r'ship
FOUND_INto/from Alpinia Chinensis (Plant) Rel Props:Reference: - 7. Outgoing r'ship
FOUND_INto/from Alpinia Flabellata (Plant) Rel Props:Reference: - 8. Outgoing r'ship
FOUND_INto/from Alpinia Formosana (Plant) Rel Props:Reference: - 9. Outgoing r'ship
FOUND_INto/from Alpinia Galanga (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 10. Outgoing r'ship
FOUND_INto/from Alpinia Hainanensis (Plant) Rel Props:Reference: - 11. Outgoing r'ship
FOUND_INto/from Alpinia Japonica (Plant) Rel Props:Reference: - 12. Outgoing r'ship
FOUND_INto/from Alpinia Malaccensis (Plant) Rel Props:Reference: - 13. Outgoing r'ship
FOUND_INto/from Alpinia Nigra (Plant) Rel Props:Reference: - 14. Outgoing r'ship
FOUND_INto/from Alpinia Nutans (Plant) Rel Props:Reference: - 15. Outgoing r'ship
FOUND_INto/from Alpinia Officinarum (Plant) Rel Props:Reference: - 16. Outgoing r'ship
FOUND_INto/from Alpinia Oxyphylla (Plant) Rel Props:Reference: - 17. Outgoing r'ship
FOUND_INto/from Alpinia Pinnanensis (Plant) Rel Props:Reference: - 18. Outgoing r'ship
FOUND_INto/from Alpinia Zerumbet (Plant) Rel Props:Reference: - 19. Outgoing r'ship
FOUND_INto/from Kaempferia Galanga (Plant) Rel Props:Reference: - 20. Outgoing r'ship
FOUND_INto/from Renealmia Alpinia (Plant) Rel Props:Reference: