(2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-[[(1R,2S,4R)-4,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]oxy]oxane-3,4,5-triol
PubChem CID: 162948686
Connections displayed (default: 10).
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| Topological Polar Surface Area | 99.4 |
|---|---|
| Hydrogen Bond Donor Count | 4.0 |
| Heavy Atom Count | 22.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 427.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 8.0 |
| Iupac Name | (2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-[[(1R,2S,4R)-4,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]oxy]oxane-3,4,5-triol |
| Prediction Hob | 1.0 |
| Xlogp | 0.9 |
| Molecular Formula | C16H28O6 |
| Prediction Swissadme | 0.0 |
| Inchi Key | KYOOOHWGMSUHMK-DZXTYXGESA-N |
| Fcsp3 | 1.0 |
| Logs | -3.831 |
| Rotatable Bond Count | 3.0 |
| Logd | 2.024 |
| Compound Name | (2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-[[(1R,2S,4R)-4,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]oxy]oxane-3,4,5-triol |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 316.189 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 316.189 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 316.39 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 8.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.1832428000000004 |
| Inchi | InChI=1S/C16H28O6/c1-15(2)8-4-5-16(15,3)6-9(8)21-14-13(20)12(19)11(18)10(7-17)22-14/h8-14,17-20H,4-7H2,1-3H3/t8-,9-,10+,11+,12-,13+,14+,16+/m0/s1 |
| Smiles | C[C@]12CC[C@H](C1(C)C)[C@H](C2)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O |
| Nring | 7.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Ophiopogon Japonicus (Plant) Rel Props:Source_db:cmaup_ingredients