(2R,4aR,6R,7S,8S,8aR)-2-(3,4-dihydroxyphenyl)-6-(hydroxymethyl)-3,4a,6,7,8,8a-hexahydro-2H-pyrano[2,3-b][1,4]dioxine-7,8-diol
PubChem CID: 11688229
Connections displayed (default: 10).
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| Topological Polar Surface Area | 129.0 |
|---|---|
| Hydrogen Bond Donor Count | 5.0 |
| Heavy Atom Count | 22.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 380.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 6.0 |
| Iupac Name | (2R,4aR,6R,7S,8S,8aR)-2-(3,4-dihydroxyphenyl)-6-(hydroxymethyl)-3,4a,6,7,8,8a-hexahydro-2H-pyrano[2,3-b][1,4]dioxine-7,8-diol |
| Prediction Hob | 1.0 |
| Xlogp | -0.9 |
| Molecular Formula | C14H18O8 |
| Prediction Swissadme | 0.0 |
| Inchi Key | CTVFMNLFBWRHJH-QQOHENMQSA-N |
| Fcsp3 | 0.5714285714285714 |
| Logs | -1.208 |
| Rotatable Bond Count | 2.0 |
| Logd | -0.311 |
| Compound Name | (2R,4aR,6R,7S,8S,8aR)-2-(3,4-dihydroxyphenyl)-6-(hydroxymethyl)-3,4a,6,7,8,8a-hexahydro-2H-pyrano[2,3-b][1,4]dioxine-7,8-diol |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 314.1 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 314.1 |
| Hydrogen Bond Acceptor Count | 8.0 |
| Molecular Weight | 314.29 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 6.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -1.278816181818182 |
| Inchi | InChI=1S/C14H18O8/c15-4-9-11(18)12(19)13-14(22-9)20-5-10(21-13)6-1-2-7(16)8(17)3-6/h1-3,9-19H,4-5H2/t9-,10+,11-,12+,13-,14-/m1/s1 |
| Smiles | C1[C@H](O[C@@H]2[C@H]([C@@H]([C@H](O[C@H]2O1)CO)O)O)C3=CC(=C(C=C3)O)O |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Sargentodoxa Cuneata (Plant) Rel Props:Source_db:cmaup_ingredients