(1S,2S,5R)-5-[(1R)-1,2-Dihydroxy-1-methylethyl]-2-hydroxy-2-methylcyclohexyl beta-D-glucopyranoside
PubChem CID: 10904630
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| Compound Synonyms | 402593-52-6, (1S,2S,5R)-5-((1R)-1,2-Dihydroxy-1-methylethyl)-2-hydroxy-2-methylcyclohexyl beta-D-glucopyranoside, (1S,2S,5R)-5-[(1R)-1,2-Dihydroxy-1-methylethyl]-2-hydroxy-2-methylcyclohexyl beta-D-glucopyranoside, DTXSID501116405, (1S,2S,5R)-5-[(1R)-1,2-Dihydroxy-1-methylethyl]-2-hydroxy-2-methylcyclohexyl I(2)-D-glucopyranoside |
|---|---|
| Topological Polar Surface Area | 160.0 |
| Hydrogen Bond Donor Count | 7.0 |
| Heavy Atom Count | 25.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 449.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 9.0 |
| Iupac Name | (2S,3R,4S,5S,6R)-2-[(1S,2S,5R)-5-[(2R)-1,2-dihydroxypropan-2-yl]-2-hydroxy-2-methylcyclohexyl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol |
| Prediction Hob | 0.0 |
| Xlogp | -2.4 |
| Molecular Formula | C16H30O9 |
| Prediction Swissadme | 0.0 |
| Inchi Key | HKSOQIVAOUMKMF-YOPUQRQPSA-N |
| Fcsp3 | 1.0 |
| Logs | -0.834 |
| Rotatable Bond Count | 5.0 |
| Logd | -1.008 |
| Compound Name | (1S,2S,5R)-5-[(1R)-1,2-Dihydroxy-1-methylethyl]-2-hydroxy-2-methylcyclohexyl beta-D-glucopyranoside |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 366.189 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 366.189 |
| Hydrogen Bond Acceptor Count | 9.0 |
| Molecular Weight | 366.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 9.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -0.2508234000000003 |
| Inchi | InChI=1S/C16H30O9/c1-15(22)4-3-8(16(2,23)7-18)5-10(15)25-14-13(21)12(20)11(19)9(6-17)24-14/h8-14,17-23H,3-7H2,1-2H3/t8-,9-,10+,11-,12+,13-,14+,15+,16+/m1/s1 |
| Smiles | C[C@@]1(CC[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)O)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