(E)-7-(3,4-dihydroxyphenyl)-1-(4-hydroxy-3-methoxyphenyl)hept-4-en-3-one
PubChem CID: 15118819
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| Topological Polar Surface Area | 87.0 |
|---|---|
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 25.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 436.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | (E)-7-(3,4-dihydroxyphenyl)-1-(4-hydroxy-3-methoxyphenyl)hept-4-en-3-one |
| Prediction Hob | 1.0 |
| Xlogp | 3.4 |
| Molecular Formula | C20H22O5 |
| Prediction Swissadme | 0.0 |
| Inchi Key | KBHVJOKVQQUHTM-HWKANZROSA-N |
| Fcsp3 | 0.25 |
| Logs | -3.453 |
| Rotatable Bond Count | 8.0 |
| Logd | 3.11 |
| Compound Name | (E)-7-(3,4-dihydroxyphenyl)-1-(4-hydroxy-3-methoxyphenyl)hept-4-en-3-one |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 342.147 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 342.147 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 342.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -3.9446242000000002 |
| Inchi | InChI=1S/C20H22O5/c1-25-20-13-15(8-11-18(20)23)6-9-16(21)5-3-2-4-14-7-10-17(22)19(24)12-14/h3,5,7-8,10-13,22-24H,2,4,6,9H2,1H3/b5-3+ |
| Smiles | COC1=C(C=CC(=C1)CCC(=O)/C=C/CCC2=CC(=C(C=C2)O)O)O |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Alpinia Officinarum (Plant) Rel Props:Source_db:cmaup_ingredients