(2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-[(1R,2S,5R)-5-(3-hydroxyprop-1-en-2-yl)-2-methylcyclohexyl]oxyoxane-3,4,5-triol
PubChem CID: 11024065
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| Compound Synonyms | DTXSID601138082, 402593-53-7, (1R,2S,5R)-5-[1-(Hydroxymethyl)ethenyl]-2-methylcyclohexyl I(2)-D-glucopyranoside |
|---|---|
| Topological Polar Surface Area | 120.0 |
| Hydrogen Bond Donor Count | 5.0 |
| Heavy Atom Count | 23.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 402.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 8.0 |
| Iupac Name | (2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-[(1R,2S,5R)-5-(3-hydroxyprop-1-en-2-yl)-2-methylcyclohexyl]oxyoxane-3,4,5-triol |
| Prediction Hob | 1.0 |
| Xlogp | 0.1 |
| Molecular Formula | C16H28O7 |
| Prediction Swissadme | 1.0 |
| Inchi Key | QWBJNLICFDXNJB-JLOIDLHNSA-N |
| Fcsp3 | 0.875 |
| Logs | -1.115 |
| Rotatable Bond Count | 5.0 |
| Logd | 0.332 |
| Compound Name | (2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-[(1R,2S,5R)-5-(3-hydroxyprop-1-en-2-yl)-2-methylcyclohexyl]oxyoxane-3,4,5-triol |
| Prediction Hob Swissadme | 1.0 |
| 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 | -1.6401366000000004 |
| Inchi | InChI=1S/C16H28O7/c1-8-3-4-10(9(2)6-17)5-11(8)22-16-15(21)14(20)13(19)12(7-18)23-16/h8,10-21H,2-7H2,1H3/t8-,10+,11+,12+,13+,14-,15+,16+/m0/s1 |
| Smiles | C[C@H]1CC[C@H](C[C@H]1O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)C(=C)CO |
| 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