5-hydroxy-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3H-2-benzofuran-1-one
PubChem CID: 73352637
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| Compound Synonyms | CHEMBL2442458 |
|---|---|
| Topological Polar Surface Area | 146.0 |
| Hydrogen Bond Donor Count | 5.0 |
| Heavy Atom Count | 23.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 444.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | 5-hydroxy-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3H-2-benzofuran-1-one |
| Nih Violation | False |
| Prediction Hob | 0.0 |
| Xlogp | -1.2 |
| Is Pains | False |
| Molecular Formula | C14H16O9 |
| Prediction Swissadme | 0.0 |
| Inchi Key | KHTXZIRYBLAGFP-RRZLQCMWSA-N |
| Fcsp3 | 0.5 |
| Rotatable Bond Count | 3.0 |
| Compound Name | 5-hydroxy-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3H-2-benzofuran-1-one |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 328.079 |
| Formal Charge | 0.0 |
| Brenk Violation | False |
| Monoisotopic Mass | 328.079 |
| Hydrogen Bond Acceptor Count | 9.0 |
| Molecular Weight | 328.27 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -1.1332360782608697 |
| Inchi | InChI=1S/C14H16O9/c15-3-8-10(17)11(18)12(19)14(23-8)22-7-2-6(16)1-5-4-21-13(20)9(5)7/h1-2,8,10-12,14-19H,3-4H2/t8-,10-,11+,12-,14-/m1/s1 |
| Smiles | C1C2=C(C(=CC(=C2)O)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)C(=O)O1 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Helichrysum Italicum (Plant) Rel Props:Source_db:cmaup_ingredients