(2S,3R,4R,5S,6R)-2-[(1R,2R)-2-hydroxy-2-[(E)-3-hydroxybut-1-enyl]-1,3,3-trimethylcyclohexyl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
PubChem CID: 23304585
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| Topological Polar Surface Area | 140.0 |
|---|---|
| Hydrogen Bond Donor Count | 6.0 |
| Heavy Atom Count | 27.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 538.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 7.0 |
| Iupac Name | (2S,3R,4R,5S,6R)-2-[(1R,2R)-2-hydroxy-2-[(E)-3-hydroxybut-1-enyl]-1,3,3-trimethylcyclohexyl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol |
| Nih Violation | False |
| Prediction Hob | 0.0 |
| Xlogp | -0.6 |
| Is Pains | False |
| Molecular Formula | C19H34O8 |
| Prediction Swissadme | 0.0 |
| Inchi Key | ICINSKFENWFTQI-QRDVPBSMSA-N |
| Fcsp3 | 0.8947368421052632 |
| Rotatable Bond Count | 5.0 |
| Compound Name | (2S,3R,4R,5S,6R)-2-[(1R,2R)-2-hydroxy-2-[(E)-3-hydroxybut-1-enyl]-1,3,3-trimethylcyclohexyl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 390.225 |
| Formal Charge | 0.0 |
| Brenk Violation | True |
| Monoisotopic Mass | 390.225 |
| Hydrogen Bond Acceptor Count | 8.0 |
| Molecular Weight | 390.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 8.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -1.571832600000001 |
| Inchi | InChI=1S/C19H34O8/c1-11(21)6-9-19(25)17(2,3)7-5-8-18(19,4)27-16-15(24)14(23)13(22)12(10-20)26-16/h6,9,11-16,20-25H,5,7-8,10H2,1-4H3/b9-6+/t11?,12-,13-,14-,15-,16+,18-,19-/m1/s1 |
| Smiles | CC(/C=C/[C@@]1([C@](CCCC1(C)C)(C)O[C@H]2[C@@H]([C@@H]([C@@H]([C@H](O2)CO)O)O)O)O)O |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Rehmannia Glutinosa (Plant) Rel Props:Source_db:cmaup_ingredients