5-Hydroxy-8,8-dimethyl-6-(2-methylbutanoyl)-4-propylpyrano[2,3-h]chromen-2-one
PubChem CID: 15223666
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| Compound Synonyms | CHEMBL2064611 |
|---|---|
| Topological Polar Surface Area | 72.8 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 27.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 662.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 5-hydroxy-8,8-dimethyl-6-(2-methylbutanoyl)-4-propylpyrano[2,3-h]chromen-2-one |
| Prediction Hob | 1.0 |
| Xlogp | 5.0 |
| Molecular Formula | C22H26O5 |
| Prediction Swissadme | 1.0 |
| Inchi Key | UOITWFKGLACCRG-UHFFFAOYSA-N |
| Fcsp3 | 0.4545454545454545 |
| Logs | -4.168 |
| Rotatable Bond Count | 5.0 |
| Logd | 4.65 |
| Compound Name | 5-Hydroxy-8,8-dimethyl-6-(2-methylbutanoyl)-4-propylpyrano[2,3-h]chromen-2-one |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 370.178 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 370.178 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 370.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.796133074074074 |
| Inchi | InChI=1S/C22H26O5/c1-6-8-13-11-15(23)26-20-14-9-10-22(4,5)27-21(14)17(19(25)16(13)20)18(24)12(3)7-2/h9-12,25H,6-8H2,1-5H3 |
| Smiles | CCCC1=CC(=O)OC2=C3C=CC(OC3=C(C(=C12)O)C(=O)C(C)CC)(C)C |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Mammea Siamensis (Plant) Rel Props:Source_db:cmaup_ingredients