(2R,3R)-2-(4-hydroxy-3,5-dimethoxyphenyl)-3-(hydroxymethyl)-5-methoxy-2,3-dihydropyrano[3,2-h][1,4]benzodioxin-9-one
PubChem CID: 13965875
Connections displayed (default: 10).
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| Topological Polar Surface Area | 113.0 |
|---|---|
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 30.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 626.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Iupac Name | (2R,3R)-2-(4-hydroxy-3,5-dimethoxyphenyl)-3-(hydroxymethyl)-5-methoxy-2,3-dihydropyrano[3,2-h][1,4]benzodioxin-9-one |
| Prediction Hob | 1.0 |
| Xlogp | 2.1 |
| Molecular Formula | C21H20O9 |
| Prediction Swissadme | 1.0 |
| Inchi Key | IXSZNNRKGDOXQI-CRAIPNDOSA-N |
| Fcsp3 | 0.2857142857142857 |
| Logs | -4.139 |
| Rotatable Bond Count | 5.0 |
| Logd | 1.658 |
| Compound Name | (2R,3R)-2-(4-hydroxy-3,5-dimethoxyphenyl)-3-(hydroxymethyl)-5-methoxy-2,3-dihydropyrano[3,2-h][1,4]benzodioxin-9-one |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 416.111 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 416.111 |
| Hydrogen Bond Acceptor Count | 9.0 |
| Molecular Weight | 416.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.7382350666666677 |
| Inchi | InChI=1S/C21H20O9/c1-25-12-7-11(8-13(26-2)17(12)24)18-15(9-22)28-20-14(27-3)6-10-4-5-16(23)29-19(10)21(20)30-18/h4-8,15,18,22,24H,9H2,1-3H3/t15-,18-/m1/s1 |
| Smiles | COC1=CC(=CC(=C1O)OC)[C@@H]2[C@H](OC3=C(C=C4C=CC(=O)OC4=C3O2)OC)CO |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Epimedium Wushanense (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Hymenocallis Littoralis (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Scopolia Parviflora (Plant) Rel Props:Source_db:cmaup_ingredients