(2R)-7-[(2R)-2,6-dihydroxy-4,5-dimethoxy-2-methyl-3-oxo-1-benzofuran-7-yl]-2,6-dihydroxy-4,5-dimethoxy-2-methyl-1-benzofuran-3-one
PubChem CID: 162903296
Connections displayed (default: 10).
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| Topological Polar Surface Area | 170.0 |
|---|---|
| Hydrogen Bond Donor Count | 4.0 |
| Heavy Atom Count | 34.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 756.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Iupac Name | (2R)-7-[(2R)-2,6-dihydroxy-4,5-dimethoxy-2-methyl-3-oxo-1-benzofuran-7-yl]-2,6-dihydroxy-4,5-dimethoxy-2-methyl-1-benzofuran-3-one |
| Prediction Hob | 1.0 |
| Xlogp | 1.1 |
| Molecular Formula | C22H22O12 |
| Prediction Swissadme | 0.0 |
| Inchi Key | GYLZUKZHWRRURG-FGZHOGPDSA-N |
| Fcsp3 | 0.3636363636363636 |
| Logs | -2.483 |
| Rotatable Bond Count | 5.0 |
| Logd | 1.091 |
| Compound Name | (2R)-7-[(2R)-2,6-dihydroxy-4,5-dimethoxy-2-methyl-3-oxo-1-benzofuran-7-yl]-2,6-dihydroxy-4,5-dimethoxy-2-methyl-1-benzofuran-3-one |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 478.111 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 478.111 |
| Hydrogen Bond Acceptor Count | 12.0 |
| Molecular Weight | 478.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.4302936705882368 |
| Inchi | InChI=1S/C22H22O12/c1-21(27)19(25)9-13(33-21)7(11(23)17(31-5)15(9)29-3)8-12(24)18(32-6)16(30-4)10-14(8)34-22(2,28)20(10)26/h23-24,27-28H,1-6H3/t21-,22-/m1/s1 |
| Smiles | C[C@@]1(C(=O)C2=C(O1)C(=C(C(=C2OC)OC)O)C3=C(C(=C(C4=C3O[C@@](C4=O)(C)O)OC)OC)O)O |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Isodon Pharicus (Plant) Rel Props:Source_db:cmaup_ingredients