(2S,3R,4S,5S,6R)-2-[(1S,2S,5R)-2-hydroxy-5-(3-hydroxyprop-1-en-2-yl)-2-methylcyclohexyl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
PubChem CID: 21593218
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| Compound Synonyms | DTXSID301124216, 378254-11-6, (1S,2S,5R)-2-Hydroxy-5-[1-(hydroxymethyl)ethenyl]-2-methylcyclohexyl I(2)-D-glucopyranoside |
|---|---|
| Topological Polar Surface Area | 140.0 |
| Hydrogen Bond Donor Count | 6.0 |
| Heavy Atom Count | 24.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 444.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 8.0 |
| Iupac Name | (2S,3R,4S,5S,6R)-2-[(1S,2S,5R)-2-hydroxy-5-(3-hydroxyprop-1-en-2-yl)-2-methylcyclohexyl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol |
| Prediction Hob | 0.0 |
| Xlogp | -1.3 |
| Molecular Formula | C16H28O8 |
| Prediction Swissadme | 0.0 |
| Inchi Key | DDQFHDNWZKJNLC-XMZSPYBTSA-N |
| Fcsp3 | 0.875 |
| Logs | -0.988 |
| Rotatable Bond Count | 5.0 |
| Logd | -0.382 |
| Compound Name | (2S,3R,4S,5S,6R)-2-[(1S,2S,5R)-2-hydroxy-5-(3-hydroxyprop-1-en-2-yl)-2-methylcyclohexyl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 348.178 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 348.178 |
| Hydrogen Bond Acceptor Count | 8.0 |
| Molecular Weight | 348.39 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 8.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -0.8510304 |
| Inchi | InChI=1S/C16H28O8/c1-8(6-17)9-3-4-16(2,22)11(5-9)24-15-14(21)13(20)12(19)10(7-18)23-15/h9-15,17-22H,1,3-7H2,2H3/t9-,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 |
| 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