3-[[(1R)-1-butyl-1,6-dimethoxy-3-oxo-2-benzofuran-4-yl]oxy]-4,6-dihydroxy-2-pentylbenzoic acid
PubChem CID: 162974705
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| Topological Polar Surface Area | 132.0 |
|---|---|
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 35.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 715.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 1.0 |
| Iupac Name | 3-[[(1R)-1-butyl-1,6-dimethoxy-3-oxo-2-benzofuran-4-yl]oxy]-4,6-dihydroxy-2-pentylbenzoic acid |
| Prediction Hob | 0.0 |
| Xlogp | 6.2 |
| Molecular Formula | C26H32O9 |
| Prediction Swissadme | 0.0 |
| Inchi Key | RVLAGCKOEKBSNY-AREMUKBSSA-N |
| Fcsp3 | 0.4615384615384615 |
| Logs | -3.32 |
| Rotatable Bond Count | 12.0 |
| Logd | 3.365 |
| Compound Name | 3-[[(1R)-1-butyl-1,6-dimethoxy-3-oxo-2-benzofuran-4-yl]oxy]-4,6-dihydroxy-2-pentylbenzoic acid |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 488.205 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 488.205 |
| Hydrogen Bond Acceptor Count | 9.0 |
| Molecular Weight | 488.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -6.261818885714288 |
| Inchi | InChI=1S/C26H32O9/c1-5-7-9-10-16-21(24(29)30)18(27)14-19(28)23(16)34-20-13-15(32-3)12-17-22(20)25(31)35-26(17,33-4)11-8-6-2/h12-14,27-28H,5-11H2,1-4H3,(H,29,30)/t26-/m1/s1 |
| Smiles | CCCCCC1=C(C(=CC(=C1OC2=CC(=CC3=C2C(=O)O[C@@]3(CCCC)OC)OC)O)O)C(=O)O |
| 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