3,5-Diacetyltambulin
PubChem CID: 5316626
Connections displayed (default: 10).
Loading graph...
| Compound Synonyms | 3,5-Diacetyltambulin, Tambulin 3,5-diacetate, CHEBI:191967, LMPK12113173, [3-acetyloxy-7,8-dimethoxy-2-(4-methoxyphenyl)-4-oxochromen-5-yl] acetate |
|---|---|
| Topological Polar Surface Area | 107.0 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 31.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 722.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | [3-acetyloxy-7,8-dimethoxy-2-(4-methoxyphenyl)-4-oxochromen-5-yl] acetate |
| Prediction Hob | 1.0 |
| Xlogp | 2.8 |
| Molecular Formula | C22H20O9 |
| Prediction Swissadme | 0.0 |
| Inchi Key | AMJOOTWKPBPRPW-UHFFFAOYSA-N |
| Fcsp3 | 0.2272727272727272 |
| Logs | -4.141 |
| Rotatable Bond Count | 8.0 |
| Logd | 3.256 |
| Compound Name | 3,5-Diacetyltambulin |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 428.111 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 428.111 |
| Hydrogen Bond Acceptor Count | 9.0 |
| Molecular Weight | 428.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.754872083870969 |
| Inchi | InChI=1S/C22H20O9/c1-11(23)29-15-10-16(27-4)20(28-5)21-17(15)18(25)22(30-12(2)24)19(31-21)13-6-8-14(26-3)9-7-13/h6-10H,1-5H3 |
| Smiles | CC(=O)OC1=CC(=C(C2=C1C(=O)C(=C(O2)C3=CC=C(C=C3)OC)OC(=O)C)OC)OC |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Zanthoxylum Integrifoliolum (Plant) Rel Props:Source_db:cmaup_ingredients