1-(beta-D-Glucopyranosyloxy)-3-octanone
PubChem CID: 129885032
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| Compound Synonyms | 1-(beta-d-glucopyranosyloxy)-3-octanone, 194919-40-9, CHEBI:168381, DTXSID801289847, 1-(I(2)-D-Glucopyranosyloxy)-3-octanone, 1-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctan-3-one |
|---|---|
| Topological Polar Surface Area | 116.0 |
| Hydrogen Bond Donor Count | 4.0 |
| Heavy Atom Count | 21.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 310.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | 1-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctan-3-one |
| Prediction Hob | 1.0 |
| Xlogp | -0.5 |
| Molecular Formula | C14H26O7 |
| Prediction Swissadme | 0.0 |
| Inchi Key | LXYZKMJJLXYZTE-RKQHYHRCSA-N |
| Fcsp3 | 0.9285714285714286 |
| Logs | -0.797 |
| Rotatable Bond Count | 9.0 |
| Logd | -1.02 |
| Compound Name | 1-(beta-D-Glucopyranosyloxy)-3-octanone |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 306.168 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 306.168 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 306.35 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -0.465001 |
| Inchi | InChI=1S/C14H26O7/c1-2-3-4-5-9(16)6-7-20-14-13(19)12(18)11(17)10(8-15)21-14/h10-15,17-19H,2-8H2,1H3/t10-,11-,12+,13-,14-/m1/s1 |
| Smiles | CCCCCC(=O)CCO[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O |
| Nring | 1.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Angelica Anomala (Plant) Rel Props:Source_db:cmaup_ingredients