Onitin 2'-O-glucoside
PubChem CID: 91895473
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| Compound Synonyms | Onitin 2'-O-glucoside, 76947-60-9, Onitin2'-O-glucoside, AKOS032961996, FS-9026, MO44400, CS-0023337, 6-[2-(-D-Glucopyranosyloxy)ethyl]-2,3-dihydro-4-hydroxy-2,2,5,7-tetramethyl-1H-inden-1-one |
|---|---|
| Topological Polar Surface Area | 137.0 |
| Hydrogen Bond Donor Count | 5.0 |
| Heavy Atom Count | 29.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 595.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | 4-hydroxy-2,2,5,7-tetramethyl-6-[2-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethyl]-3H-inden-1-one |
| Prediction Hob | 1.0 |
| Xlogp | 1.0 |
| Molecular Formula | C21H30O8 |
| Prediction Swissadme | 0.0 |
| Inchi Key | IXDYXCFZRYXQBB-JQAJVKEVSA-N |
| Fcsp3 | 0.6666666666666666 |
| Logs | -2.301 |
| Rotatable Bond Count | 5.0 |
| Logd | 1.004 |
| Compound Name | Onitin 2'-O-glucoside |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 410.194 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 410.194 |
| Hydrogen Bond Acceptor Count | 8.0 |
| Molecular Weight | 410.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.8064740482758634 |
| Inchi | InChI=1S/C21H30O8/c1-9-11(10(2)15(23)12-7-21(3,4)19(27)14(9)12)5-6-28-20-18(26)17(25)16(24)13(8-22)29-20/h13,16-18,20,22-26H,5-8H2,1-4H3/t13-,16-,17+,18-,20-/m1/s1 |
| Smiles | CC1=C(C(=C(C2=C1C(=O)C(C2)(C)C)O)C)CCO[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Commelina Communis (Plant) Rel Props:Source_db:cmaup_ingredients