(2R,3S)-3-(4-hydroxy-3,5-dimethoxyphenyl)-5-methoxy-2-methyl-2,3-dihydropyrano[3,2-h][1,4]benzodioxin-9-one
PubChem CID: 162868609
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| Topological Polar Surface Area | 92.7 |
|---|---|
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 29.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 610.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Iupac Name | (2R,3S)-3-(4-hydroxy-3,5-dimethoxyphenyl)-5-methoxy-2-methyl-2,3-dihydropyrano[3,2-h][1,4]benzodioxin-9-one |
| Prediction Hob | 1.0 |
| Xlogp | 3.1 |
| Molecular Formula | C21H20O8 |
| Prediction Swissadme | 1.0 |
| Inchi Key | FVBTTWTYDYBUNY-MLCYQJTMSA-N |
| Fcsp3 | 0.2857142857142857 |
| Logs | -4.375 |
| Rotatable Bond Count | 4.0 |
| Logd | 2.681 |
| Compound Name | (2R,3S)-3-(4-hydroxy-3,5-dimethoxyphenyl)-5-methoxy-2-methyl-2,3-dihydropyrano[3,2-h][1,4]benzodioxin-9-one |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 400.116 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 400.116 |
| Hydrogen Bond Acceptor Count | 8.0 |
| Molecular Weight | 400.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.386450462068966 |
| Inchi | InChI=1S/C21H20O8/c1-10-18(12-8-13(24-2)17(23)14(9-12)25-3)29-20-15(26-4)7-11-5-6-16(22)28-19(11)21(20)27-10/h5-10,18,23H,1-4H3/t10-,18-/m1/s1 |
| Smiles | C[C@@H]1[C@@H](OC2=C(C=C3C=CC(=O)OC3=C2O1)OC)C4=CC(=C(C(=C4)OC)O)OC |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Xanthium Strumarium (Plant) Rel Props:Source_db:cmaup_ingredients