3-[[(2S)-4,6-dihydroxy-7-[(2S)-2-methylbutanoyl]-2-prop-1-en-2-yl-2,3-dihydro-1-benzofuran-5-yl]methyl]-6-ethyl-4-hydroxy-5-methylpyran-2-one
PubChem CID: 118723637
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| Compound Synonyms | CHEMBL3359525 |
|---|---|
| Topological Polar Surface Area | 113.0 |
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 32.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 854.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Iupac Name | 3-[[(2S)-4,6-dihydroxy-7-[(2S)-2-methylbutanoyl]-2-prop-1-en-2-yl-2,3-dihydro-1-benzofuran-5-yl]methyl]-6-ethyl-4-hydroxy-5-methylpyran-2-one |
| Prediction Hob | 1.0 |
| Xlogp | 5.0 |
| Molecular Formula | C25H30O7 |
| Prediction Swissadme | 1.0 |
| Inchi Key | WKTCTHHJINXGSJ-SGTLLEGYSA-N |
| Fcsp3 | 0.44 |
| Logs | -3.765 |
| Rotatable Bond Count | 7.0 |
| Logd | 2.645 |
| Compound Name | 3-[[(2S)-4,6-dihydroxy-7-[(2S)-2-methylbutanoyl]-2-prop-1-en-2-yl-2,3-dihydro-1-benzofuran-5-yl]methyl]-6-ethyl-4-hydroxy-5-methylpyran-2-one |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 442.199 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 442.199 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 442.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.887549600000002 |
| Inchi | InChI=1S/C25H30O7/c1-7-12(5)20(26)19-23(29)14(22(28)15-10-18(11(3)4)31-24(15)19)9-16-21(27)13(6)17(8-2)32-25(16)30/h12,18,27-29H,3,7-10H2,1-2,4-6H3/t12-,18-/m0/s1 |
| Smiles | CCC1=C(C(=C(C(=O)O1)CC2=C(C(=C3C(=C2O)C[C@H](O3)C(=C)C)C(=O)[C@@H](C)CC)O)O)C |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Achyrocline Satureioides (Plant) Rel Props:Source_db:cmaup_ingredients