(2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-[2-[(1S)-4-(hydroxymethyl)cyclohex-3-en-1-yl]propan-2-yloxy]oxane-3,4,5-triol
PubChem CID: 10592670
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 | 423.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 6.0 |
| Iupac Name | (2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-[2-[(1S)-4-(hydroxymethyl)cyclohex-3-en-1-yl]propan-2-yloxy]oxane-3,4,5-triol |
| Prediction Hob | 1.0 |
| Xlogp | -1.0 |
| Molecular Formula | C16H28O7 |
| Prediction Swissadme | 0.0 |
| Inchi Key | JLDWWSSQBYGULG-LACSLYJWSA-N |
| Fcsp3 | 0.875 |
| Logs | -1.082 |
| Rotatable Bond Count | 5.0 |
| Logd | 0.473 |
| Compound Name | (2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-[2-[(1S)-4-(hydroxymethyl)cyclohex-3-en-1-yl]propan-2-yloxy]oxane-3,4,5-triol |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 332.184 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 332.184 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 332.39 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 6.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -0.9408365999999999 |
| Inchi | InChI=1S/C16H28O7/c1-16(2,10-5-3-9(7-17)4-6-10)23-15-14(21)13(20)12(19)11(8-18)22-15/h3,10-15,17-21H,4-8H2,1-2H3/t10-,11-,12-,13+,14-,15+/m1/s1 |
| Smiles | CC(C)([C@H]1CCC(=CC1)CO)O[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