(2S,3R,4S,5S,6R)-2-[[(1R,2S,5S)-2-hydroxy-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]methoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
PubChem CID: 163102708
Connections displayed (default: 10).
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| Topological Polar Surface Area | 120.0 |
|---|---|
| Hydrogen Bond Donor Count | 5.0 |
| Heavy Atom Count | 23.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 442.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 8.0 |
| Iupac Name | (2S,3R,4S,5S,6R)-2-[[(1R,2S,5S)-2-hydroxy-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]methoxy]-6-(hydroxymethyl)oxane-3,4,5-triol |
| Prediction Hob | 1.0 |
| Xlogp | -0.5 |
| Molecular Formula | C16H28O7 |
| Prediction Swissadme | 0.0 |
| Inchi Key | OZDOXQLAEQYDIK-CQXYJALYSA-N |
| Fcsp3 | 1.0 |
| Logs | -1.575 |
| Rotatable Bond Count | 4.0 |
| Logd | 0.681 |
| Compound Name | (2S,3R,4S,5S,6R)-2-[[(1R,2S,5S)-2-hydroxy-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]methoxy]-6-(hydroxymethyl)oxane-3,4,5-triol |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 332.184 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 332.184 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 332.39 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 8.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -1.3029366000000004 |
| Inchi | InChI=1S/C16H28O7/c1-15(2)8-3-4-16(21,10(15)5-8)7-22-14-13(20)12(19)11(18)9(6-17)23-14/h8-14,17-21H,3-7H2,1-2H3/t8-,9+,10+,11+,12-,13+,14-,16+/m0/s1 |
| Smiles | CC1([C@H]2CC[C@]([C@@H]1C2)(CO[C@@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)O)C |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Urtica Dioica (Plant) Rel Props:Source_db:cmaup_ingredients