5-Hydroxy-6-methoxy-7-(3-methylbut-2-enoxy)chromen-2-one
PubChem CID: 5482812
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| Compound Synonyms | Isoobtusitin, 5-hydroxy-6-methoxy-7-(3-methylbut-2-enoxy)chromen-2-one, 5-hydroxy-6-methoxy-7-(3-methyl-but-2-enyloxy)-2h-1-benzopyran-2-one, 5-Hydroxy-6-methoxy-7-(3-methyl-but-2-enyloxy)-1-benzopyran-2-one |
|---|---|
| Topological Polar Surface Area | 65.0 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 20.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 410.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 5-hydroxy-6-methoxy-7-(3-methylbut-2-enoxy)chromen-2-one |
| Prediction Hob | 1.0 |
| Xlogp | 3.0 |
| Molecular Formula | C15H16O5 |
| Prediction Swissadme | 1.0 |
| Inchi Key | GMMBRTQVBAGPHK-UHFFFAOYSA-N |
| Fcsp3 | 0.2666666666666666 |
| Logs | -3.28 |
| Rotatable Bond Count | 4.0 |
| Logd | 2.531 |
| Compound Name | 5-Hydroxy-6-methoxy-7-(3-methylbut-2-enoxy)chromen-2-one |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 276.1 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 276.1 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 276.28 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.4842855999999998 |
| Inchi | InChI=1S/C15H16O5/c1-9(2)6-7-19-12-8-11-10(4-5-13(16)20-11)14(17)15(12)18-3/h4-6,8,17H,7H2,1-3H3 |
| Smiles | CC(=CCOC1=C(C(=C2C=CC(=O)OC2=C1)O)OC)C |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Psiadia Dentata (Plant) Rel Props:Source_db:cmaup_ingredients