(2R,3R,4S,5S,6R)-2-[(5S)-4-[(3R)-3-hydroxybutyl]-5-(hydroxymethyl)-3,3-dimethylcyclohexyl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
PubChem CID: 5319337
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 | 459.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 7.0 |
| Iupac Name | (2R,3R,4S,5S,6R)-2-[(5S)-4-[(3R)-3-hydroxybutyl]-5-(hydroxymethyl)-3,3-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 | CJUHYIMRYOMZHW-FUQOKTFFSA-N |
| Fcsp3 | 1.0 |
| Logs | -1.577 |
| Rotatable Bond Count | 7.0 |
| Logd | -0.232 |
| Compound Name | (2R,3R,4S,5S,6R)-2-[(5S)-4-[(3R)-3-hydroxybutyl]-5-(hydroxymethyl)-3,3-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 | 9.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -1.798831800000001 |
| Inchi | InChI=1S/C19H36O8/c1-10(22)4-5-13-11(8-20)6-12(7-19(13,2)3)26-18-17(25)16(24)15(23)14(9-21)27-18/h10-18,20-25H,4-9H2,1-3H3/t10-,11-,12?,13?,14-,15-,16+,17-,18-/m1/s1 |
| Smiles | C[C@H](CCC1[C@H](CC(CC1(C)C)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)CO)O |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Melia Azedarach (Plant) Rel Props:Source_db:cmaup_ingredients