(2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-[[(4S,6R)-6-hydroxy-4-prop-1-en-2-ylcyclohexen-1-yl]methoxy]oxane-3,4,5-triol
PubChem CID: 11056604
Connections displayed (default: 10).
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| Topological Polar Surface Area | 120.0 |
|---|---|
| Hydrogen Bond Donor Count | 5.0 |
| Heavy Atom Count | 23.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 450.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 7.0 |
| Iupac Name | (2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-[[(4S,6R)-6-hydroxy-4-prop-1-en-2-ylcyclohexen-1-yl]methoxy]oxane-3,4,5-triol |
| Prediction Hob | 1.0 |
| Xlogp | -0.8 |
| Molecular Formula | C16H26O7 |
| Prediction Swissadme | 0.0 |
| Inchi Key | FOPFIQVPEVWICE-BLBJQRJWSA-N |
| Fcsp3 | 0.75 |
| Logs | -1.318 |
| Rotatable Bond Count | 5.0 |
| Logd | -0.237 |
| Compound Name | (2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-[[(4S,6R)-6-hydroxy-4-prop-1-en-2-ylcyclohexen-1-yl]methoxy]oxane-3,4,5-triol |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 330.168 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 330.168 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 330.37 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 7.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -1.0669374000000003 |
| Inchi | InChI=1S/C16H26O7/c1-8(2)9-3-4-10(11(18)5-9)7-22-16-15(21)14(20)13(19)12(6-17)23-16/h4,9,11-21H,1,3,5-7H2,2H3/t9-,11+,12+,13+,14-,15+,16+/m0/s1 |
| Smiles | CC(=C)[C@H]1CC=C([C@@H](C1)O)CO[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)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