(2-Acetyl-3-acetyloxy-5-methoxy-4-methylphenyl) acetate
PubChem CID: 44593367
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| Compound Synonyms | CHEMBL454317 |
|---|---|
| Topological Polar Surface Area | 78.9 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 20.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 391.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | (2-acetyl-3-acetyloxy-5-methoxy-4-methylphenyl) acetate |
| Prediction Hob | 1.0 |
| Xlogp | 1.4 |
| Molecular Formula | C14H16O6 |
| Prediction Swissadme | 1.0 |
| Inchi Key | WNBLDRWJXFCBMG-UHFFFAOYSA-N |
| Fcsp3 | 0.3571428571428571 |
| Logs | -2.719 |
| Rotatable Bond Count | 6.0 |
| Logd | 1.164 |
| Compound Name | (2-Acetyl-3-acetyloxy-5-methoxy-4-methylphenyl) acetate |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 280.095 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 280.095 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 280.27 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.3172112 |
| Inchi | InChI=1S/C14H16O6/c1-7-11(18-5)6-12(19-9(3)16)13(8(2)15)14(7)20-10(4)17/h6H,1-5H3 |
| Smiles | CC1=C(C(=C(C=C1OC)OC(=O)C)C(=O)C)OC(=O)C |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Mallotus Japonicus (Plant) Rel Props:Source_db:cmaup_ingredients