Tonkinochromane L
PubChem CID: 163047834
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| Compound Synonyms | Tonkinochromane L, 5S289CU4WM, UNII-5S289CU4WM, 1-(2-Hydroxy-4-methoxy-5-(3-methylbut-2-enyl)phenyl)-3-(4-hydroxyphenyl)propan-1-one, 1-Propanone, 1-(2-hydroxy-4-methoxy-5-(3-methyl-2-buten-1-yl)phenyl)-3-(4-hydroxyphenyl)-, 929257-72-7 |
|---|---|
| Topological Polar Surface Area | 66.8 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 25.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 447.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 1-[2-hydroxy-4-methoxy-5-(3-methylbut-2-enyl)phenyl]-3-(4-hydroxyphenyl)propan-1-one |
| Prediction Hob | 1.0 |
| Xlogp | 5.2 |
| Molecular Formula | C21H24O4 |
| Prediction Swissadme | 0.0 |
| Inchi Key | APTIMVGBTQSTFO-UHFFFAOYSA-N |
| Fcsp3 | 0.2857142857142857 |
| Logs | -3.895 |
| Rotatable Bond Count | 7.0 |
| Logd | 3.987 |
| Compound Name | Tonkinochromane L |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 340.167 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 340.167 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 340.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -5.138697800000001 |
| Inchi | InChI=1S/C21H24O4/c1-14(2)4-8-16-12-18(20(24)13-21(16)25-3)19(23)11-7-15-5-9-17(22)10-6-15/h4-6,9-10,12-13,22,24H,7-8,11H2,1-3H3 |
| Smiles | CC(=CCC1=CC(=C(C=C1OC)O)C(=O)CCC2=CC=C(C=C2)O)C |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Sophora Tonkinensis (Plant) Rel Props:Source_db:cmaup_ingredients