1-[2-(6-Acetonyl-2-hydroxy-3,4-dimethoxy-phenyl)-3-hydroxy-4,5-dimethoxy-phenyl]propan-2-one
PubChem CID: 71726089
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| Compound Synonyms | 1-[2-(6-acetonyl-2-hydroxy-3,4-dimethoxy-phenyl)-3-hydroxy-4,5-dimethoxy-phenyl]propan-2-one |
|---|---|
| Topological Polar Surface Area | 112.0 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 30.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 531.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 1-[3-hydroxy-2-[2-hydroxy-3,4-dimethoxy-6-(2-oxopropyl)phenyl]-4,5-dimethoxyphenyl]propan-2-one |
| Prediction Hob | 1.0 |
| Xlogp | 2.0 |
| Molecular Formula | C22H26O8 |
| Prediction Swissadme | 0.0 |
| Inchi Key | UJBPQMDXFRCLOJ-UHFFFAOYSA-N |
| Fcsp3 | 0.3636363636363636 |
| Logs | -3.371 |
| Rotatable Bond Count | 9.0 |
| Logd | 1.895 |
| Compound Name | 1-[2-(6-Acetonyl-2-hydroxy-3,4-dimethoxy-phenyl)-3-hydroxy-4,5-dimethoxy-phenyl]propan-2-one |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 418.163 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 418.163 |
| Hydrogen Bond Acceptor Count | 8.0 |
| Molecular Weight | 418.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.3711404000000003 |
| Inchi | InChI=1S/C22H26O8/c1-11(23)7-13-9-15(27-3)21(29-5)19(25)17(13)18-14(8-12(2)24)10-16(28-4)22(30-6)20(18)26/h9-10,25-26H,7-8H2,1-6H3 |
| Smiles | CC(=O)CC1=CC(=C(C(=C1C2=C(C(=C(C=C2CC(=O)C)OC)OC)O)O)OC)OC |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Schisandra Neglecta (Plant) Rel Props:Source_db:cmaup_ingredients