(6R,7S,8S)-8-(4-hydroxy-3-methoxyphenyl)-6,7-dimethyl-7,8-dihydro-6H-benzo[f][1,3]benzodioxol-5-one
PubChem CID: 162896565
Connections displayed (default: 10).
Loading graph...
| Topological Polar Surface Area | 65.0 |
|---|---|
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 25.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 508.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 3.0 |
| Iupac Name | (6R,7S,8S)-8-(4-hydroxy-3-methoxyphenyl)-6,7-dimethyl-7,8-dihydro-6H-benzo[f][1,3]benzodioxol-5-one |
| Prediction Hob | 1.0 |
| Xlogp | 3.9 |
| Molecular Formula | C20H20O5 |
| Prediction Swissadme | 1.0 |
| Inchi Key | PKDKRIQIMYSIFF-BFKGZMGPSA-N |
| Fcsp3 | 0.35 |
| Logs | -5.178 |
| Rotatable Bond Count | 2.0 |
| Logd | 3.483 |
| Compound Name | (6R,7S,8S)-8-(4-hydroxy-3-methoxyphenyl)-6,7-dimethyl-7,8-dihydro-6H-benzo[f][1,3]benzodioxol-5-one |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 340.131 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 340.131 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 340.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 3.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.636825000000001 |
| Inchi | InChI=1S/C20H20O5/c1-10-11(2)20(22)14-8-18-17(24-9-25-18)7-13(14)19(10)12-4-5-15(21)16(6-12)23-3/h4-8,10-11,19,21H,9H2,1-3H3/t10-,11-,19+/m1/s1 |
| Smiles | C[C@@H]1[C@H](C(=O)C2=CC3=C(C=C2[C@@H]1C4=CC(=C(C=C4)O)OC)OCO3)C |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Schisandra Propinqua (Plant) Rel Props:Source_db:cmaup_ingredients