5-hydroxy-2,2-dimethyl-6-(2-methylbut-3-en-2-yl)-3H-pyrano[2,3-h]chromene-4,8-dione
PubChem CID: 10404227
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| Compound Synonyms | CHEMBL453806 |
|---|---|
| Topological Polar Surface Area | 72.8 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 24.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 603.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 5-hydroxy-2,2-dimethyl-6-(2-methylbut-3-en-2-yl)-3H-pyrano[2,3-h]chromene-4,8-dione |
| Prediction Hob | 1.0 |
| Xlogp | 4.1 |
| Molecular Formula | C19H20O5 |
| Prediction Swissadme | 1.0 |
| Inchi Key | PSVNHBQNGNPKTQ-UHFFFAOYSA-N |
| Fcsp3 | 0.3684210526315789 |
| Logs | -8.904 |
| Rotatable Bond Count | 2.0 |
| Logd | 3.564 |
| Compound Name | 5-hydroxy-2,2-dimethyl-6-(2-methylbut-3-en-2-yl)-3H-pyrano[2,3-h]chromene-4,8-dione |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 328.131 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 328.131 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 328.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.583090133333333 |
| Inchi | InChI=1S/C19H20O5/c1-6-18(2,3)14-15(22)13-11(20)9-19(4,5)24-16(13)10-7-8-12(21)23-17(10)14/h6-8,22H,1,9H2,2-5H3 |
| Smiles | CC1(CC(=O)C2=C(O1)C3=C(C(=C2O)C(C)(C)C=C)OC(=O)C=C3)C |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Clausena Excavata (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Clausena Lansium (Plant) Rel Props:Source_db:cmaup_ingredients