(3R)-3-butyl-7-(2,4-dihydroxy-6-pentylphenoxy)-3,5-dimethoxy-2-benzofuran-1-one
PubChem CID: 162843817
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| Topological Polar Surface Area | 94.5 |
|---|---|
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 32.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 599.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 1.0 |
| Iupac Name | (3R)-3-butyl-7-(2,4-dihydroxy-6-pentylphenoxy)-3,5-dimethoxy-2-benzofuran-1-one |
| Prediction Hob | 1.0 |
| Xlogp | 6.2 |
| Molecular Formula | C25H32O7 |
| Prediction Swissadme | 0.0 |
| Inchi Key | SIFVKFNQJLVAOD-RUZDIDTESA-N |
| Fcsp3 | 0.48 |
| Logs | -4.783 |
| Rotatable Bond Count | 11.0 |
| Logd | 4.302 |
| Compound Name | (3R)-3-butyl-7-(2,4-dihydroxy-6-pentylphenoxy)-3,5-dimethoxy-2-benzofuran-1-one |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 444.215 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 444.215 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 444.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -6.028348800000002 |
| Inchi | InChI=1S/C25H32O7/c1-5-7-9-10-16-12-17(26)13-20(27)23(16)31-21-15-18(29-3)14-19-22(21)24(28)32-25(19,30-4)11-8-6-2/h12-15,26-27H,5-11H2,1-4H3/t25-/m1/s1 |
| Smiles | CCCCCC1=C(C(=CC(=C1)O)O)OC2=CC(=CC3=C2C(=O)O[C@@]3(CCCC)OC)OC |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Helleborus Niger (Plant) Rel Props:Source_db:cmaup_ingredients