(2S,3S,4R,5R,6S)-2-methyl-6-[4-[2-(methylamino)ethyl]phenoxy]oxane-3,4,5-triol
PubChem CID: 11972414
Connections displayed (default: 10).
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| Topological Polar Surface Area | 91.2 |
|---|---|
| Hydrogen Bond Donor Count | 4.0 |
| Heavy Atom Count | 21.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 308.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | (2S,3S,4R,5R,6S)-2-methyl-6-[4-[2-(methylamino)ethyl]phenoxy]oxane-3,4,5-triol |
| Prediction Hob | 1.0 |
| Xlogp | 0.4 |
| Molecular Formula | C15H23NO5 |
| Prediction Swissadme | 1.0 |
| Inchi Key | GSFPZJQNMMHOQO-BGJHODNPSA-N |
| Fcsp3 | 0.6 |
| Logs | -1.852 |
| Rotatable Bond Count | 5.0 |
| Logd | 0.269 |
| Compound Name | (2S,3S,4R,5R,6S)-2-methyl-6-[4-[2-(methylamino)ethyl]phenoxy]oxane-3,4,5-triol |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 297.158 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 297.158 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 297.35 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -1.4453047714285714 |
| Inchi | InChI=1S/C15H23NO5/c1-9-12(17)13(18)14(19)15(20-9)21-11-5-3-10(4-6-11)7-8-16-2/h3-6,9,12-19H,7-8H2,1-2H3/t9-,12+,13+,14+,15-/m0/s1 |
| Smiles | C[C@H]1[C@H]([C@H]([C@H]([C@@H](O1)OC2=CC=C(C=C2)CCNC)O)O)O |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Citrus Aurantium (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Citrus Trifoliata (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Citrus Wilsonii (Plant) Rel Props:Source_db:cmaup_ingredients - 4. Outgoing r'ship
FOUND_INto/from Desmodium Gangeticum (Plant) Rel Props:Source_db:cmaup_ingredients