(2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-[[(1S,5S,6R)-6-(hydroxymethyl)-6-methyl-2-bicyclo[3.1.1]hept-2-enyl]methoxy]oxane-3,4,5-triol
PubChem CID: 6325648
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 | 467.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 8.0 |
| Iupac Name | (2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-[[(1S,5S,6R)-6-(hydroxymethyl)-6-methyl-2-bicyclo[3.1.1]hept-2-enyl]methoxy]oxane-3,4,5-triol |
| Prediction Hob | 1.0 |
| Xlogp | -1.2 |
| Molecular Formula | C16H26O7 |
| Prediction Swissadme | 0.0 |
| Inchi Key | SSRXGXOXRAXVKS-CUZWCKFLSA-N |
| Fcsp3 | 0.875 |
| Logs | -1.338 |
| Rotatable Bond Count | 5.0 |
| Logd | 0.292 |
| Compound Name | (2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-[[(1S,5S,6R)-6-(hydroxymethyl)-6-methyl-2-bicyclo[3.1.1]hept-2-enyl]methoxy]oxane-3,4,5-triol |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 330.168 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 330.168 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 330.37 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 8.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -0.7897374000000004 |
| Inchi | InChI=1S/C16H26O7/c1-16(7-18)9-3-2-8(10(16)4-9)6-22-15-14(21)13(20)12(19)11(5-17)23-15/h2,9-15,17-21H,3-7H2,1H3/t9-,10-,11+,12+,13-,14+,15+,16+/m0/s1 |
| Smiles | C[C@]1([C@H]2CC=C([C@@H]1C2)CO[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)CO |
| 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