4-hydroxy-2-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,4-benzoxazin-3-one
PubChem CID: 66840962
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| Compound Synonyms | SCHEMBL912900 |
|---|---|
| Topological Polar Surface Area | 149.0 |
| Hydrogen Bond Donor Count | 5.0 |
| Heavy Atom Count | 24.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 464.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 4.0 |
| Iupac Name | 4-hydroxy-2-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,4-benzoxazin-3-one |
| Prediction Hob | 0.0 |
| Xlogp | -1.6 |
| Molecular Formula | C14H17NO9 |
| Prediction Swissadme | 0.0 |
| Inchi Key | OUSLYTBGQGKTME-SDNPDTISSA-N |
| Fcsp3 | 0.5 |
| Logs | -0.885 |
| Rotatable Bond Count | 3.0 |
| Logd | -1.23 |
| Compound Name | 4-hydroxy-2-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,4-benzoxazin-3-one |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 343.09 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 343.09 |
| Hydrogen Bond Acceptor Count | 9.0 |
| Molecular Weight | 343.29 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 6.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -0.9599856000000002 |
| Inchi | InChI=1S/C14H17NO9/c16-5-8-9(17)10(18)11(19)13(23-8)24-14-12(20)15(21)6-3-1-2-4-7(6)22-14/h1-4,8-11,13-14,16-19,21H,5H2/t8-,9-,10+,11-,13?,14?/m1/s1 |
| Smiles | C1=CC=C2C(=C1)N(C(=O)C(O2)OC3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)O |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Acanthus Ilicifolius (Plant) Rel Props:Source_db:cmaup_ingredients