Butyl fructofuranoside
PubChem CID: 13386213
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| Compound Synonyms | Butyl fructofuranoside, 80971-60-4, (2R,3S,4S,5R)-2-butoxy-2,5-bis(hydroxymethyl)oxolane-3,4-diol, n-butyl-beta-d-fructofuranoside, (2R,3S,4S,5R)-2-Butoxy-2,5-bis(hydroxymethyl)tetrahydrofuran-3,4-diol, n-Butyl-, A-D-fructofuranoside, n-Butyl beta-D-fructofuranoside, n-Butyl-alpha-D-fructofuranoside, starbld0001717, Butyl hex-2-ulofuranoside, butyl-beta-d-fructofuranoside, beta-D-Fructofuranoside, butyl, n-Butyl ??-D-fructofuranoside, CHEMBL1761960, SCHEMBL11033703, DTXSID001001667, HY-N9802, AKOS040763704, DA-56051, MS-23370, CS-0203866 |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 99.4 |
| Hydrogen Bond Donor Count | 4.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | C1CCCC1 |
| Deep Smiles | CCCCO[C@]CO))O[C@@H][C@H][C@@H]5O))O))CO |
| Heavy Atom Count | 16.0 |
| Classyfire Class | Organooxygen compounds |
| Scaffold Graph Node Level | C1CCOC1 |
| Classyfire Subclass | Carbohydrates and carbohydrate conjugates |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 211.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 4.0 |
| Iupac Name | (2R,3S,4S,5R)-2-butoxy-2,5-bis(hydroxymethyl)oxolane-3,4-diol |
| Prediction Hob | 1.0 |
| Veber Rule | True |
| Classyfire Superclass | Organic oxygen compounds |
| Xlogp | -0.5 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C10H20O6 |
| Scaffold Graph Node Bond Level | C1CCOC1 |
| Prediction Swissadme | 0.0 |
| Inchi Key | XRGRZXPJJVQDJO-DOLQZWNJSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 1.0 |
| Logs | -0.242 |
| Rotatable Bond Count | 6.0 |
| Logd | -0.643 |
| Synonyms | n-butyl-alpha-d-fructofuranoside |
| Esol Class | Very soluble |
| Functional Groups | CO, CO[C@@](C)(C)OC |
| Compound Name | Butyl fructofuranoside |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 236.126 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 236.126 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 236.26 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 4.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Esol | -0.5938368 |
| Inchi | InChI=1S/C10H20O6/c1-2-3-4-15-10(6-12)9(14)8(13)7(5-11)16-10/h7-9,11-14H,2-6H2,1H3/t7-,8-,9+,10-/m1/s1 |
| Smiles | CCCCO[C@]1([C@H]([C@@H]([C@H](O1)CO)O)O)CO |
| Nring | 1.0 |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | False |
- 1. Outgoing r'ship
FOUND_INto/from Dioscorea Japonica (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Fallopia Multiflora (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Sparganium Stoloniferum (Plant) Rel Props:Reference:https://www.ncbi.nlm.nih.gov/pubmed/20422359