5,7-dimethoxy-8-[(E)-2-methylbut-2-enoyl]-4-propyl-chromen-2-one
PubChem CID: 6474785
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| Compound Synonyms | CHEMBL462675, NSC692298, NSC-692298, 5,7-dimethoxy-8-[(E)-2-methylbut-2-enoyl]-4-propyl-chromen-2-one, 5,7-Dimethoxy-8-[(2E)-2-methylbut-2-enoyl]-4-propyl-2H-chromen-2-one |
|---|---|
| Topological Polar Surface Area | 61.8 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 24.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 548.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 5,7-dimethoxy-8-[(E)-2-methylbut-2-enoyl]-4-propylchromen-2-one |
| Prediction Hob | 1.0 |
| Xlogp | 3.6 |
| Molecular Formula | C19H22O5 |
| Prediction Swissadme | 1.0 |
| Inchi Key | HJTTYQGWKFPWJE-YRNVUSSQSA-N |
| Fcsp3 | 0.3684210526315789 |
| Logs | -5.354 |
| Rotatable Bond Count | 6.0 |
| Logd | 3.311 |
| Compound Name | 5,7-dimethoxy-8-[(E)-2-methylbut-2-enoyl]-4-propyl-chromen-2-one |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 330.147 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 330.147 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 330.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -3.646589333333334 |
| Inchi | InChI=1S/C19H22O5/c1-6-8-12-9-15(20)24-19-16(12)13(22-4)10-14(23-5)17(19)18(21)11(3)7-2/h7,9-10H,6,8H2,1-5H3/b11-7+ |
| Smiles | CCCC1=CC(=O)OC2=C1C(=CC(=C2C(=O)/C(=C/C)/C)OC)OC |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Calophyllum Lanigerum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Calophyllum Teysmannii (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all