4-[(1S,4S,6R)-2,2,6-trimethyl-4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycyclohexyl]butan-2-one
PubChem CID: 11025164
Connections displayed (default: 10).
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| Topological Polar Surface Area | 116.0 |
|---|---|
| Hydrogen Bond Donor Count | 4.0 |
| Heavy Atom Count | 26.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 481.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 8.0 |
| Iupac Name | 4-[(1S,4S,6R)-2,2,6-trimethyl-4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycyclohexyl]butan-2-one |
| Prediction Hob | 0.0 |
| Xlogp | 0.8 |
| Molecular Formula | C19H34O7 |
| Prediction Swissadme | 1.0 |
| Inchi Key | HQWAINIJVJHGRG-RBBCZLKVSA-N |
| Fcsp3 | 0.9473684210526316 |
| Logs | -2.245 |
| Rotatable Bond Count | 6.0 |
| Logd | 2.235 |
| Compound Name | 4-[(1S,4S,6R)-2,2,6-trimethyl-4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycyclohexyl]butan-2-one |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 374.23 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 374.23 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 374.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 8.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.2382388000000004 |
| Inchi | InChI=1S/C19H34O7/c1-10-7-12(8-19(3,4)13(10)6-5-11(2)21)25-18-17(24)16(23)15(22)14(9-20)26-18/h10,12-18,20,22-24H,5-9H2,1-4H3/t10-,12+,13+,14-,15-,16+,17-,18-/m1/s1 |
| Smiles | C[C@@H]1C[C@@H](CC([C@H]1CCC(=O)C)(C)C)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 Laggera Alata (Plant) Rel Props:Source_db:cmaup_ingredients