1-[3,4-dihydroxy-5-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]ethanone
PubChem CID: 163047159
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| Topological Polar Surface Area | 157.0 |
|---|---|
| Hydrogen Bond Donor Count | 6.0 |
| Heavy Atom Count | 23.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 417.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | 1-[3,4-dihydroxy-5-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]ethanone |
| Prediction Hob | 0.0 |
| Xlogp | -1.5 |
| Molecular Formula | C14H18O9 |
| Prediction Swissadme | 0.0 |
| Inchi Key | QLFNMRWROGMDLF-LPUQOGTASA-N |
| Fcsp3 | 0.5 |
| Logs | -0.93 |
| Rotatable Bond Count | 4.0 |
| Logd | -0.63 |
| Compound Name | 1-[3,4-dihydroxy-5-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]ethanone |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 330.095 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 330.095 |
| Hydrogen Bond Acceptor Count | 9.0 |
| Molecular Weight | 330.29 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -0.8592352782608693 |
| Inchi | InChI=1S/C14H18O9/c1-5(16)6-2-7(17)10(18)8(3-6)22-14-13(21)12(20)11(19)9(4-15)23-14/h2-3,9,11-15,17-21H,4H2,1H3/t9-,11-,12+,13-,14+/m1/s1 |
| Smiles | CC(=O)C1=CC(=C(C(=C1)O[C@@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)O)O |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Polygonum Cuspidatum (Plant) Rel Props:Source_db:cmaup_ingredients