5-[(3S,4R)-4-hydroxy-6,7,8-trimethoxy-chroman-3-yl]-2,3-dimethoxy-benzene-1,4-diol
PubChem CID: 3009615
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| Compound Synonyms | 5-[(3S,4R)-4-hydroxy-6,7,8-trimethoxy-chroman-3-yl]-2,3-dimethoxy-benzene-1,4-diol, 1,4-Benzenediol, 5-[(3S,4R)-3,4-dihydro-4-hydroxy-6,7,8-trimethoxy-2H-1-benzopyran-3-yl]-2,3-dimethoxy- |
|---|---|
| Topological Polar Surface Area | 116.0 |
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 29.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 520.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Iupac Name | 5-[(3S,4R)-4-hydroxy-6,7,8-trimethoxy-3,4-dihydro-2H-chromen-3-yl]-2,3-dimethoxybenzene-1,4-diol |
| Nih Violation | False |
| Prediction Hob | 1.0 |
| Xlogp | 1.7 |
| Is Pains | False |
| Molecular Formula | C20H24O9 |
| Prediction Swissadme | 1.0 |
| Inchi Key | NBOVJURIMDHEEI-RISCZKNCSA-N |
| Fcsp3 | 0.4 |
| Rotatable Bond Count | 6.0 |
| Compound Name | 5-[(3S,4R)-4-hydroxy-6,7,8-trimethoxy-chroman-3-yl]-2,3-dimethoxy-benzene-1,4-diol |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 408.142 |
| Formal Charge | 0.0 |
| Brenk Violation | True |
| Monoisotopic Mass | 408.142 |
| Hydrogen Bond Acceptor Count | 9.0 |
| Molecular Weight | 408.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.359605496551725 |
| Inchi | InChI=1S/C20H24O9/c1-24-13-7-10-14(22)11(8-29-16(10)20(28-5)18(13)26-3)9-6-12(21)17(25-2)19(27-4)15(9)23/h6-7,11,14,21-23H,8H2,1-5H3/t11-,14+/m1/s1 |
| Smiles | COC1=C(C(=C2C(=C1)[C@@H]([C@H](CO2)C3=CC(=C(C(=C3O)OC)OC)O)O)OC)OC |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Abrus Precatorius (Plant) Rel Props:Source_db:cmaup_ingredients