(2S,3S)-2-(4-hydroxy-3,5-dimethoxyphenyl)-3-(hydroxymethyl)-2,3-dihydropyrano[3,2-h][1,4]benzodioxin-9-one
PubChem CID: 10091522
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| Topological Polar Surface Area | 104.0 |
|---|---|
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 28.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 581.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Iupac Name | (2S,3S)-2-(4-hydroxy-3,5-dimethoxyphenyl)-3-(hydroxymethyl)-2,3-dihydropyrano[3,2-h][1,4]benzodioxin-9-one |
| Prediction Hob | 1.0 |
| Xlogp | 2.1 |
| Molecular Formula | C20H18O8 |
| Prediction Swissadme | 0.0 |
| Inchi Key | FCWOSPBWIBSFOO-YJBOKZPZSA-N |
| Fcsp3 | 0.25 |
| Logs | -4.301 |
| Rotatable Bond Count | 4.0 |
| Logd | 1.853 |
| Compound Name | (2S,3S)-2-(4-hydroxy-3,5-dimethoxyphenyl)-3-(hydroxymethyl)-2,3-dihydropyrano[3,2-h][1,4]benzodioxin-9-one |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 386.1 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 386.1 |
| Hydrogen Bond Acceptor Count | 8.0 |
| Molecular Weight | 386.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.6651643428571434 |
| Inchi | InChI=1S/C20H18O8/c1-24-13-7-11(8-14(25-2)17(13)23)18-15(9-21)26-12-5-3-10-4-6-16(22)27-19(10)20(12)28-18/h3-8,15,18,21,23H,9H2,1-2H3/t15-,18-/m0/s1 |
| Smiles | COC1=CC(=CC(=C1O)OC)[C@H]2[C@@H](OC3=C(O2)C4=C(C=C3)C=CC(=O)O4)CO |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Daphne Feddei (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Solanum Aculeatissimum (Plant) Rel Props:Source_db:cmaup_ingredients