5,7-dihydroxy-2-[(2R,6R)-1-hydroxy-2,6-dimethoxy-4-oxocyclohexyl]chromen-4-one
PubChem CID: 162877403
Connections displayed (default: 10).
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| Topological Polar Surface Area | 123.0 |
|---|---|
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 25.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 569.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Iupac Name | 5,7-dihydroxy-2-[(2R,6R)-1-hydroxy-2,6-dimethoxy-4-oxocyclohexyl]chromen-4-one |
| Prediction Hob | 1.0 |
| Xlogp | -0.3 |
| Molecular Formula | C17H18O8 |
| Prediction Swissadme | 0.0 |
| Inchi Key | MZUPRMHPNSKUQZ-ZIAGYGMSSA-N |
| Fcsp3 | 0.4117647058823529 |
| Logs | -3.28 |
| Rotatable Bond Count | 3.0 |
| Logd | 5.27 |
| Compound Name | 5,7-dihydroxy-2-[(2R,6R)-1-hydroxy-2,6-dimethoxy-4-oxocyclohexyl]chromen-4-one |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 350.1 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 350.1 |
| Hydrogen Bond Acceptor Count | 8.0 |
| Molecular Weight | 350.3 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -1.3981026000000003 |
| Inchi | InChI=1S/C17H18O8/c1-23-13-5-9(19)6-14(24-2)17(13,22)15-7-11(21)16-10(20)3-8(18)4-12(16)25-15/h3-4,7,13-14,18,20,22H,5-6H2,1-2H3/t13-,14-/m1/s1 |
| Smiles | CO[C@@H]1CC(=O)C[C@H](C1(C2=CC(=O)C3=C(C=C(C=C3O2)O)O)O)OC |
| Nring | 7.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Daphne Oleoides (Plant) Rel Props:Source_db:cmaup_ingredients