(2S,3R,4S,5S,6R)-2-[2-[(1S,3R,4R)-3,4-dihydroxy-4-methylcyclohexyl]propan-2-yloxy]-6-(hydroxymethyl)oxane-3,4,5-triol
PubChem CID: 21593216
Connections displayed (default: 10).
Loading graph...
| Compound Synonyms | DTXSID601132139, 378254-09-2, 1-[(1S,3R,4R)-3,4-Dihydroxy-4-methylcyclohexyl]-1-methylethyl 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 | 430.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 8.0 |
| Iupac Name | (2S,3R,4S,5S,6R)-2-[2-[(1S,3R,4R)-3,4-dihydroxy-4-methylcyclohexyl]propan-2-yloxy]-6-(hydroxymethyl)oxane-3,4,5-triol |
| Prediction Hob | 0.0 |
| Xlogp | -1.4 |
| Molecular Formula | C16H30O8 |
| Prediction Swissadme | 0.0 |
| Inchi Key | RPCUMNYZTIHHPA-CQXYJALYSA-N |
| Fcsp3 | 1.0 |
| Logs | -1.2 |
| Rotatable Bond Count | 4.0 |
| Logd | -0.309 |
| Compound Name | (2S,3R,4S,5S,6R)-2-[2-[(1S,3R,4R)-3,4-dihydroxy-4-methylcyclohexyl]propan-2-yloxy]-6-(hydroxymethyl)oxane-3,4,5-triol |
| 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 | 8.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -0.8791296000000004 |
| Inchi | InChI=1S/C16H30O8/c1-15(2,8-4-5-16(3,22)10(18)6-8)24-14-13(21)12(20)11(19)9(7-17)23-14/h8-14,17-22H,4-7H2,1-3H3/t8-,9+,10+,11+,12-,13+,14-,16+/m0/s1 |
| Smiles | C[C@]1(CC[C@@H](C[C@H]1O)C(C)(C)O[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