(2R,4R)-4,5,10-trihydroxy-8-methoxy-2-(2-oxopropyl)-3,4-dihydro-2H-benzo[g]chromene-6,9-dione
PubChem CID: 124356347
Connections displayed (default: 10).
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| Topological Polar Surface Area | 130.0 |
|---|---|
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 25.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 626.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Iupac Name | (2R,4R)-4,5,10-trihydroxy-8-methoxy-2-(2-oxopropyl)-3,4-dihydro-2H-benzo[g]chromene-6,9-dione |
| Prediction Hob | 1.0 |
| Xlogp | 1.0 |
| Molecular Formula | C17H16O8 |
| Prediction Swissadme | 0.0 |
| Inchi Key | XCCPWOLOVUKRKJ-JGVFFNPUSA-N |
| Fcsp3 | 0.3529411764705882 |
| Logs | -3.769 |
| Rotatable Bond Count | 3.0 |
| Logd | 1.17 |
| Compound Name | (2R,4R)-4,5,10-trihydroxy-8-methoxy-2-(2-oxopropyl)-3,4-dihydro-2H-benzo[g]chromene-6,9-dione |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 348.085 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 348.085 |
| Hydrogen Bond Acceptor Count | 8.0 |
| Molecular Weight | 348.3 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.6091034 |
| Inchi | InChI=1S/C17H16O8/c1-6(18)3-7-4-8(19)12-15(22)11-9(20)5-10(24-2)14(21)13(11)16(23)17(12)25-7/h5,7-8,19,22-23H,3-4H2,1-2H3/t7-,8+/m0/s1 |
| Smiles | CC(=O)C[C@H]1C[C@H](C2=C(C3=C(C(=C2O1)O)C(=O)C(=CC3=O)OC)O)O |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Petasites Officinalis (Plant) Rel Props:Source_db:cmaup_ingredients