4-(Acetyloxy)-alpha-ethenyl-3-methoxybenzenemethanol acetate
PubChem CID: 442775
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| Compound Synonyms | 1'-Acetoxyeugenol acetate, CHEBI:470, [4-[(1S)-1-acetyloxyprop-2-enyl]-2-methoxyphenyl] acetate, 4-(Acetyloxy)-alpha-ethenyl-3-methoxybenzenemethanol acetate, (1S)-1-[4-(acetyloxy)-3-methoxyphenyl]prop-2-en-1-yl acetate, CHEMBL111484, SCHEMBL1278027, DTXSID001158105, 52946-23-3, NS00123779, Q27105301, Benzenemethanol, 4-(acetyloxy)-I+/--ethenyl-3-methoxy-, 1-acetate, (I+/-S)- |
|---|---|
| Topological Polar Surface Area | 61.8 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 19.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 339.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 1.0 |
| Uniprot Id | n.a. |
| Iupac Name | [4-[(1S)-1-acetyloxyprop-2-enyl]-2-methoxyphenyl] acetate |
| Prediction Hob | 1.0 |
| Xlogp | 2.2 |
| Molecular Formula | C14H16O5 |
| Prediction Swissadme | 1.0 |
| Inchi Key | NKRBAUXTIWONOV-LBPRGKRZSA-N |
| Fcsp3 | 0.2857142857142857 |
| Logs | -2.766 |
| Rotatable Bond Count | 7.0 |
| Logd | 1.818 |
| Compound Name | 4-(Acetyloxy)-alpha-ethenyl-3-methoxybenzenemethanol acetate |
| 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 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| 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/t12-/m0/s1 |
| Smiles | CC(=O)OC1=C(C=C(C=C1)[C@H](C=C)OC(=O)C)OC |
| 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