9-Butan-2-yl-4-hydroxy-5-(4-hydroxy-3-methylbutanoyl)-2-(2-hydroxypropan-2-yl)-2,3-dihydrofuro[2,3-f]chromen-7-one
PubChem CID: 11048030
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| Compound Synonyms | CHEMBL517431 |
|---|---|
| Topological Polar Surface Area | 113.0 |
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 30.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 700.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 9-butan-2-yl-4-hydroxy-5-(4-hydroxy-3-methylbutanoyl)-2-(2-hydroxypropan-2-yl)-2,3-dihydrofuro[2,3-f]chromen-7-one |
| Prediction Hob | 1.0 |
| Xlogp | 3.1 |
| Molecular Formula | C23H30O7 |
| Prediction Swissadme | 1.0 |
| Inchi Key | SEOKXJVXVXDUFN-UHFFFAOYSA-N |
| Fcsp3 | 0.5652173913043478 |
| Logs | -3.456 |
| Rotatable Bond Count | 7.0 |
| Logd | 2.49 |
| Compound Name | 9-Butan-2-yl-4-hydroxy-5-(4-hydroxy-3-methylbutanoyl)-2-(2-hydroxypropan-2-yl)-2,3-dihydrofuro[2,3-f]chromen-7-one |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 418.199 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 418.199 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 418.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 3.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.706079866666667 |
| Inchi | InChI=1S/C23H30O7/c1-6-12(3)13-9-17(26)30-22-18(13)21-14(8-16(29-21)23(4,5)28)20(27)19(22)15(25)7-11(2)10-24/h9,11-12,16,24,27-28H,6-8,10H2,1-5H3 |
| Smiles | CCC(C)C1=CC(=O)OC2=C(C(=C3CC(OC3=C12)C(C)(C)O)O)C(=O)CC(C)CO |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Kielmeyera Albopunctata (Plant) Rel Props:Source_db:cmaup_ingredients