7-Hydroxy-2-(4-hydroxyphenyl)-6-(3-methylbut-2-enyl)-4-oxo-2,3-dihydrochromen-5-olate
PubChem CID: 25201555
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| Topological Polar Surface Area | 89.8 |
|---|---|
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 25.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 504.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 7-hydroxy-2-(4-hydroxyphenyl)-6-(3-methylbut-2-enyl)-4-oxo-2,3-dihydrochromen-5-olate |
| Prediction Hob | 1.0 |
| Xlogp | 4.4 |
| Molecular Formula | C20H19O5- |
| Prediction Swissadme | 0.0 |
| Inchi Key | YHWNASRGLKJRJJ-UHFFFAOYSA-M |
| Fcsp3 | 0.25 |
| Logs | -3.504 |
| Rotatable Bond Count | 3.0 |
| Logd | 3.193 |
| Compound Name | 7-Hydroxy-2-(4-hydroxyphenyl)-6-(3-methylbut-2-enyl)-4-oxo-2,3-dihydrochromen-5-olate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 339.123 |
| Formal Charge | -1.0 |
| Monoisotopic Mass | 339.123 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 339.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.9047754 |
| Inchi | InChI=1S/C20H20O5/c1-11(2)3-8-14-15(22)9-18-19(20(14)24)16(23)10-17(25-18)12-4-6-13(21)7-5-12/h3-7,9,17,21-22,24H,8,10H2,1-2H3/p-1 |
| Smiles | CC(=CCC1=C(C2=C(C=C1O)OC(CC2=O)C3=CC=C(C=C3)O)[O-])C |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Humulus Lupulus (Plant) Rel Props:Source_db:cmaup_ingredients