(S)-4-(1-Hydroxyallyl)phenyl acetate
PubChem CID: 21119823
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| Compound Synonyms | CHEMBL322787, GKYVDAMMLMMJGZ-NSHDSACASA-N, (S)-4-(1-Hydroxyallyl)phenyl acetate, Benzenemethanol, 4-(acetyloxy)-.alpha.-ethenyl-, (.alpha.S)- |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 46.5 |
| Hydrogen Bond Donor Count | 1.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | C1CCCCC1 |
| Np Classifier Class | Cinnamic acids and derivatives |
| Deep Smiles | C=C[C@@H]cccccc6))OC=O)C)))))))O |
| Heavy Atom Count | 14.0 |
| Classyfire Class | Phenol esters |
| Scaffold Graph Node Level | C1CCCCC1 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 205.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 1.0 |
| Uniprot Id | n.a. |
| Iupac Name | [4-[(1S)-1-hydroxyprop-2-enyl]phenyl] acetate |
| Prediction Hob | 1.0 |
| Veber Rule | True |
| Classyfire Superclass | Benzenoids |
| Xlogp | 1.7 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C11H12O3 |
| Scaffold Graph Node Bond Level | c1ccccc1 |
| Prediction Swissadme | 0.0 |
| Inchi Key | GKYVDAMMLMMJGZ-NSHDSACASA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.1818181818181818 |
| Logs | -2.003 |
| Rotatable Bond Count | 4.0 |
| Logd | 1.279 |
| Synonyms | 1'-hydroxychavicol acetate, 1'-hydroxychavicol-acetate |
| Esol Class | Soluble |
| Functional Groups | C=CC, CO, cOC(C)=O |
| Compound Name | (S)-4-(1-Hydroxyallyl)phenyl acetate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 192.079 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 192.079 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 192.21 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Esol | -2.1558696571428566 |
| Inchi | InChI=1S/C11H12O3/c1-3-11(13)9-4-6-10(7-5-9)14-8(2)12/h3-7,11,13H,1H2,2H3/t11-/m0/s1 |
| Smiles | CC(=O)OC1=CC=C(C=C1)[C@H](C=C)O |
| Nring | 1.0 |
| Np Classifier Biosynthetic Pathway | Shikimates and Phenylpropanoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| 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