butyl (3S)-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutanoate
PubChem CID: 163102293
Connections displayed (default: 10).
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| Topological Polar Surface Area | 126.0 |
|---|---|
| Hydrogen Bond Donor Count | 4.0 |
| Heavy Atom Count | 22.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 337.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 6.0 |
| Iupac Name | butyl (3S)-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutanoate |
| Prediction Hob | 1.0 |
| Xlogp | -0.5 |
| Molecular Formula | C14H26O8 |
| Prediction Swissadme | 0.0 |
| Inchi Key | YUPCLHHTUNDMAN-FKWFHYQSSA-N |
| Fcsp3 | 0.9285714285714286 |
| Logs | -1.099 |
| Rotatable Bond Count | 9.0 |
| Logd | -0.302 |
| Compound Name | butyl (3S)-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutanoate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 322.163 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 322.163 |
| Hydrogen Bond Acceptor Count | 8.0 |
| Molecular Weight | 322.35 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 6.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -0.9043948000000002 |
| Inchi | InChI=1S/C14H26O8/c1-3-4-5-20-10(16)6-8(2)21-14-13(19)12(18)11(17)9(7-15)22-14/h8-9,11-15,17-19H,3-7H2,1-2H3/t8-,9+,11+,12-,13+,14+/m0/s1 |
| Smiles | CCCCOC(=O)C[C@H](C)O[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