[3-Acetyloxy-2-(4-acetyloxy-3-methoxyphenyl)propyl] acetate
PubChem CID: 162842731
Connections displayed (default: 10).
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| Topological Polar Surface Area | 88.1 |
|---|---|
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 23.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 403.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | [3-acetyloxy-2-(4-acetyloxy-3-methoxyphenyl)propyl] acetate |
| Prediction Hob | 1.0 |
| Xlogp | 1.5 |
| Molecular Formula | C16H20O7 |
| Prediction Swissadme | 0.0 |
| Inchi Key | XAQTWAZJCCMJSF-UHFFFAOYSA-N |
| Fcsp3 | 0.4375 |
| Logs | -2.633 |
| Rotatable Bond Count | 10.0 |
| Logd | 1.359 |
| Compound Name | [3-Acetyloxy-2-(4-acetyloxy-3-methoxyphenyl)propyl] acetate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 324.121 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 324.121 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 324.32 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.3162832782608698 |
| Inchi | InChI=1S/C16H20O7/c1-10(17)21-8-14(9-22-11(2)18)13-5-6-15(23-12(3)19)16(7-13)20-4/h5-7,14H,8-9H2,1-4H3 |
| Smiles | CC(=O)OCC(COC(=O)C)C1=CC(=C(C=C1)OC(=O)C)OC |
| Nring | 1.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Alnus Cordata (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Aloe Deltoideodonta (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Bauhinia Purpurea (Plant) Rel Props:Source_db:cmaup_ingredients - 4. Outgoing r'ship
FOUND_INto/from Crinum Latifolium (Plant) Rel Props:Source_db:cmaup_ingredients - 5. Outgoing r'ship
FOUND_INto/from Leitneria Floridana (Plant) Rel Props:Source_db:cmaup_ingredients - 6. Outgoing r'ship
FOUND_INto/from Notholaena Aschenborniana (Plant) Rel Props:Source_db:cmaup_ingredients - 7. Outgoing r'ship
FOUND_INto/from Thermopsis Mollis (Plant) Rel Props:Source_db:cmaup_ingredients