1'-Acetoxychavicol acetate, (+)-
PubChem CID: 44219741
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| Compound Synonyms | Galangal acetate, (R)-, Galangal acetate, (+)-, 1'-Acetoxychavicol acetate, (+)-, UNII-W3CO1R9K3N, W3CO1R9K3N, 274927-55-8, Benzenemethanol, 4-(acetyloxy)-alpha-ethenyl-, 1-acetate, (alphaR)-, BENZENEMETHANOL, 4-(ACETYLOXY)-.ALPHA.-ETHENYL-, 1-ACETATE, (.ALPHA.R)-, CHEMBL414656, (+)-1'-acetoxychavicol acetate, Q27292251 |
|---|---|
| Topological Polar Surface Area | 52.6 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 17.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 290.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 1.0 |
| Uniprot Id | n.a. |
| Iupac Name | [4-[(1R)-1-acetyloxyprop-2-enyl]phenyl] acetate |
| Prediction Hob | 1.0 |
| Xlogp | 2.2 |
| Molecular Formula | C13H14O4 |
| Prediction Swissadme | 0.0 |
| Inchi Key | JAMQIUWGGBSIKZ-CYBMUJFWSA-N |
| Fcsp3 | 0.2307692307692307 |
| Logs | -2.539 |
| Rotatable Bond Count | 6.0 |
| Logd | 1.936 |
| Compound Name | 1'-Acetoxychavicol acetate, (+)- |
| 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 |
| 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/t13-/m1/s1 |
| Smiles | CC(=O)OC1=CC=C(C=C1)[C@@H](C=C)OC(=O)C |
| Nring | 1.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Alpinia Galanga (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all