6-Butyryl-5-hydroxy-4-phenylseselin
PubChem CID: 44257540
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| Compound Synonyms | 6-Butyryl-5-hydroxy-4-phenylseselin, CHEMBL455697, CHEBI:186404, C24H22O5, LMPK12100022, Mammea A/AC cyclo/D6-Butyryl-5-hydroxy-4-phenylseselin, 6-butanoyl-5-hydroxy-8,8-dimethyl-4-phenylpyrano[2,3-h]chromen-2-one, 6-Butyryl-5-hydroxy-8,8-dimethyl-4-phenyl-2H,8H- benzo[1,2-b, 3,4-b']dipyran-2-one |
|---|---|
| Topological Polar Surface Area | 72.8 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 29.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 715.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 6-butanoyl-5-hydroxy-8,8-dimethyl-4-phenylpyrano[2,3-h]chromen-2-one |
| Prediction Hob | 1.0 |
| Xlogp | 4.7 |
| Molecular Formula | C24H22O5 |
| Prediction Swissadme | 0.0 |
| Inchi Key | HTYHJXFUSAYYEQ-UHFFFAOYSA-N |
| Fcsp3 | 0.25 |
| Logs | -4.022 |
| Rotatable Bond Count | 4.0 |
| Logd | 4.299 |
| Compound Name | 6-Butyryl-5-hydroxy-4-phenylseselin |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 390.147 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 390.147 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 390.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.937572862068965 |
| Inchi | InChI=1S/C24H22O5/c1-4-8-17(25)20-21(27)19-16(14-9-6-5-7-10-14)13-18(26)28-22(19)15-11-12-24(2,3)29-23(15)20/h5-7,9-13,27H,4,8H2,1-3H3 |
| Smiles | CCCC(=O)C1=C2C(=C3C(=C1O)C(=CC(=O)O3)C4=CC=CC=C4)C=CC(O2)(C)C |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Mammea Siamensis (Plant) Rel Props:Source_db:cmaup_ingredients