(2R,3R,4S,5S,6R)-2-[(2R)-2-[(1R,3S,4S)-3,4-dihydroxy-4-methylcyclohexyl]propoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
PubChem CID: 162917574
Connections displayed (default: 10).
Loading graph...
| Topological Polar Surface Area | 140.0 |
|---|---|
| Hydrogen Bond Donor Count | 6.0 |
| Heavy Atom Count | 24.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 408.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 9.0 |
| Iupac Name | (2R,3R,4S,5S,6R)-2-[(2R)-2-[(1R,3S,4S)-3,4-dihydroxy-4-methylcyclohexyl]propoxy]-6-(hydroxymethyl)oxane-3,4,5-triol |
| Prediction Hob | 0.0 |
| Xlogp | -1.2 |
| Molecular Formula | C16H30O8 |
| Prediction Swissadme | 0.0 |
| Inchi Key | HLEXYFVIOYRBNK-KGSGILLHSA-N |
| Fcsp3 | 1.0 |
| Logs | -0.858 |
| Rotatable Bond Count | 5.0 |
| Logd | -0.162 |
| Compound Name | (2R,3R,4S,5S,6R)-2-[(2R)-2-[(1R,3S,4S)-3,4-dihydroxy-4-methylcyclohexyl]propoxy]-6-(hydroxymethyl)oxane-3,4,5-triol |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 350.194 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 350.194 |
| Hydrogen Bond Acceptor Count | 8.0 |
| Molecular Weight | 350.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 9.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -0.9202296000000003 |
| Inchi | InChI=1S/C16H30O8/c1-8(9-3-4-16(2,22)11(18)5-9)7-23-15-14(21)13(20)12(19)10(6-17)24-15/h8-15,17-22H,3-7H2,1-2H3/t8-,9+,10+,11-,12+,13-,14+,15+,16-/m0/s1 |
| Smiles | C[C@@H](CO[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)[C@@H]2CC[C@]([C@H](C2)O)(C)O |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Carum Carvi (Plant) Rel Props:Source_db:cmaup_ingredients