(2R,3R)-3-(4-hydroxy-3-methoxyphenyl)-5-methoxy-2-methyl-2,3-dihydropyrano[3,2-h][1,4]benzodioxin-9-one
PubChem CID: 21580530
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| Topological Polar Surface Area | 83.5 |
|---|---|
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 27.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 579.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Iupac Name | (2R,3R)-3-(4-hydroxy-3-methoxyphenyl)-5-methoxy-2-methyl-2,3-dihydropyrano[3,2-h][1,4]benzodioxin-9-one |
| Prediction Hob | 1.0 |
| Xlogp | 3.2 |
| Molecular Formula | C20H18O7 |
| Prediction Swissadme | 0.0 |
| Inchi Key | KVBURIUCHVKRJG-QGHHPUGFSA-N |
| Fcsp3 | 0.25 |
| Logs | -4.483 |
| Rotatable Bond Count | 3.0 |
| Logd | 2.854 |
| Compound Name | (2R,3R)-3-(4-hydroxy-3-methoxyphenyl)-5-methoxy-2-methyl-2,3-dihydropyrano[3,2-h][1,4]benzodioxin-9-one |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 370.105 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 370.105 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 370.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.3091319185185197 |
| Inchi | InChI=1S/C20H18O7/c1-10-17(11-4-6-13(21)14(8-11)23-2)27-19-15(24-3)9-12-5-7-16(22)26-18(12)20(19)25-10/h4-10,17,21H,1-3H3/t10-,17+/m1/s1 |
| Smiles | C[C@@H]1[C@H](OC2=C(C=C3C=CC(=O)OC3=C2O1)OC)C4=CC(=C(C=C4)O)OC |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Phellodendron Chinense (Plant) Rel Props:Source_db:cmaup_ingredients