(2S)-2-Hydroxy-2-[(1R,3R,4S)-3-hydroxy-4-methylcyclohexyl]propyl I(2)-D-glucopyranoside
PubChem CID: 21593215
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| Compound Synonyms | DTXSID201128439, (2S)-2-Hydroxy-2-[(1R,3R,4S)-3-hydroxy-4-methylcyclohexyl]propyl I(2)-D-glucopyranoside, 378254-08-1 |
|---|---|
| Topological Polar Surface Area | 140.0 |
| Hydrogen Bond Donor Count | 6.0 |
| Heavy Atom Count | 24.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 408.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 9.0 |
| Iupac Name | (2R,3R,4S,5S,6R)-2-[(2S)-2-hydroxy-2-[(1R,3R,4S)-3-hydroxy-4-methylcyclohexyl]propoxy]-6-(hydroxymethyl)oxane-3,4,5-triol |
| Prediction Hob | 0.0 |
| Xlogp | -1.2 |
| Molecular Formula | C16H30O8 |
| Prediction Swissadme | 0.0 |
| Inchi Key | KRTKKVIKRTZKGY-BJMGCPOCSA-N |
| Fcsp3 | 1.0 |
| Logs | -0.688 |
| Rotatable Bond Count | 5.0 |
| Logd | -0.419 |
| Compound Name | (2S)-2-Hydroxy-2-[(1R,3R,4S)-3-hydroxy-4-methylcyclohexyl]propyl I(2)-D-glucopyranoside |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 350.194 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 350.194 |
| Hydrogen Bond Acceptor Count | 8.0 |
| Molecular Weight | 350.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 9.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -0.9202295999999999 |
| Inchi | InChI=1S/C16H30O8/c1-8-3-4-9(5-10(8)18)16(2,22)7-23-15-14(21)13(20)12(19)11(6-17)24-15/h8-15,17-22H,3-7H2,1-2H3/t8-,9+,10+,11+,12+,13-,14+,15+,16+/m0/s1 |
| Smiles | C[C@H]1CC[C@H](C[C@H]1O)[C@@](C)(CO[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)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