(2R,3R,4S,5S,6R)-2-[(1R,2S,3S,4S)-3-[(3R)-3-hydroxybutyl]-4-(hydroxymethyl)-2,4-dimethylcyclohexyl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
PubChem CID: 101165166
Connections displayed (default: 10).
Loading graph...
| Topological Polar Surface Area | 140.0 |
|---|---|
| Hydrogen Bond Donor Count | 6.0 |
| Heavy Atom Count | 27.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 463.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 10.0 |
| Iupac Name | (2R,3R,4S,5S,6R)-2-[(1R,2S,3S,4S)-3-[(3R)-3-hydroxybutyl]-4-(hydroxymethyl)-2,4-dimethylcyclohexyl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol |
| Prediction Hob | 0.0 |
| Xlogp | 0.0 |
| Molecular Formula | C19H36O8 |
| Prediction Swissadme | 0.0 |
| Inchi Key | FJDMZCATSFTJNM-UYQFIUQTSA-N |
| Fcsp3 | 1.0 |
| Logs | -1.114 |
| Rotatable Bond Count | 7.0 |
| Logd | 0.063 |
| Compound Name | (2R,3R,4S,5S,6R)-2-[(1R,2S,3S,4S)-3-[(3R)-3-hydroxybutyl]-4-(hydroxymethyl)-2,4-dimethylcyclohexyl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 392.241 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 392.241 |
| Hydrogen Bond Acceptor Count | 8.0 |
| Molecular Weight | 392.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 10.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -1.7988318 |
| Inchi | InChI=1S/C19H36O8/c1-10(22)4-5-12-11(2)13(6-7-19(12,3)9-21)26-18-17(25)16(24)15(23)14(8-20)27-18/h10-18,20-25H,4-9H2,1-3H3/t10-,11+,12+,13-,14-,15-,16+,17-,18-,19-/m1/s1 |
| Smiles | C[C@@H]1[C@@H](CC[C@]([C@H]1CC[C@@H](C)O)(C)CO)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Turpinia Ternata (Plant) Rel Props:Source_db:cmaup_ingredients