7-Methoxy-3-(2-methylbut-3-en-2-yl)-6-(3-methylbut-2-enyl)chromen-2-one
PubChem CID: 5317839
Connections displayed (default: 10).
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| Compound Synonyms | CHEMBL5196120, BDBM50591784 |
|---|---|
| Topological Polar Surface Area | 35.5 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 23.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 523.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 7-methoxy-3-(2-methylbut-3-en-2-yl)-6-(3-methylbut-2-enyl)chromen-2-one |
| Prediction Hob | 1.0 |
| Xlogp | 5.8 |
| Molecular Formula | C20H24O3 |
| Prediction Swissadme | 1.0 |
| Inchi Key | ITCYTGAJOJILCW-UHFFFAOYSA-N |
| Fcsp3 | 0.35 |
| Logs | -6.769 |
| Rotatable Bond Count | 5.0 |
| Logd | 4.345 |
| Compound Name | 7-Methoxy-3-(2-methylbut-3-en-2-yl)-6-(3-methylbut-2-enyl)chromen-2-one |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 312.173 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 312.173 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 312.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.672974930434783 |
| Inchi | InChI=1S/C20H24O3/c1-7-20(4,5)16-11-15-10-14(9-8-13(2)3)17(22-6)12-18(15)23-19(16)21/h7-8,10-12H,1,9H2,2-6H3 |
| Smiles | CC(=CCC1=C(C=C2C(=C1)C=C(C(=O)O2)C(C)(C)C=C)OC)C |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Ruta Graveolens (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Ruta Oreojasme (Plant) Rel Props:Source_db:cmaup_ingredients