(3-Acetyloxy-4-hydroxy-5-methyl-2-propan-2-ylphenyl) acetate
PubChem CID: 163053465
Connections displayed (default: 10).
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| Topological Polar Surface Area | 72.8 |
|---|---|
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 19.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 339.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | (3-acetyloxy-4-hydroxy-5-methyl-2-propan-2-ylphenyl) acetate |
| Prediction Hob | 1.0 |
| Xlogp | 2.6 |
| Molecular Formula | C14H18O5 |
| Prediction Swissadme | 1.0 |
| Inchi Key | FIDBMXMVNZTDHE-UHFFFAOYSA-N |
| Fcsp3 | 0.4285714285714285 |
| Logs | -2.839 |
| Rotatable Bond Count | 5.0 |
| Logd | 1.612 |
| Compound Name | (3-Acetyloxy-4-hydroxy-5-methyl-2-propan-2-ylphenyl) acetate |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 266.115 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 266.115 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 266.29 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.0075008105263157 |
| Inchi | InChI=1S/C14H18O5/c1-7(2)12-11(18-9(4)15)6-8(3)13(17)14(12)19-10(5)16/h6-7,17H,1-5H3 |
| Smiles | CC1=CC(=C(C(=C1O)OC(=O)C)C(C)C)OC(=O)C |
| Nring | 1.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Anchusa Strigosa (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Brucea Mollis (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Pimenta Dioica (Plant) Rel Props:Source_db:cmaup_ingredients