9-Hydroxy-8,8-dimethyl-10-(3-methyl-1-methylene-but-2-enoxy)-9,10-dihydropyrano[2,3-f]chromen-2-one
PubChem CID: 511785
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| Compound Synonyms | 4'-Senecioyl khellactone, 9-hydroxy-8,8-dimethyl-10-(3-methyl-1-methylene-but-2-enoxy)-9,10-dihydropyrano[2,3-f]chromen-2-one, 9-Hydroxy-8,8-dimethyl-10-(3-methyl-1-methylene-but-2-enyloxy)-9,10-dihydro-8H-pyrano[2,3-f]-chromen-2-one |
|---|---|
| Topological Polar Surface Area | 65.0 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 25.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 614.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 9-hydroxy-8,8-dimethyl-10-(4-methylpenta-1,3-dien-2-yloxy)-9,10-dihydropyrano[2,3-f]chromen-2-one |
| Prediction Hob | 1.0 |
| Xlogp | 3.7 |
| Molecular Formula | C20H22O5 |
| Prediction Swissadme | 1.0 |
| Inchi Key | IOKVJVAYQLIWKH-UHFFFAOYSA-N |
| Fcsp3 | 0.35 |
| Logs | -3.291 |
| Rotatable Bond Count | 3.0 |
| Logd | 3.084 |
| Compound Name | 9-Hydroxy-8,8-dimethyl-10-(3-methyl-1-methylene-but-2-enoxy)-9,10-dihydropyrano[2,3-f]chromen-2-one |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 342.147 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 342.147 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 342.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.3460242000000004 |
| Inchi | InChI=1S/C20H22O5/c1-11(2)10-12(3)23-18-16-14(25-20(4,5)19(18)22)8-6-13-7-9-15(21)24-17(13)16/h6-10,18-19,22H,3H2,1-2,4-5H3 |
| Smiles | CC(=CC(=C)OC1C(C(OC2=C1C3=C(C=C2)C=CC(=O)O3)(C)C)O)C |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Angelica Decursiva (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Peucedanum Praeruptorum (Plant) Rel Props:Source_db:cmaup_ingredients