6-Methoxypaeoniflorigenone
PubChem CID: 46883192
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| Compound Synonyms | 6-methoxypaeoniflorigenone, CHEMBL1081885, BDBM50310717 |
|---|---|
| Topological Polar Surface Area | 71.1 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 24.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 542.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 4.0 |
| Iupac Name | [(1R,5R,7S,10R)-1-methoxy-5-methyl-6-oxo-2,4-dioxatricyclo[3.3.1.13,7]decan-10-yl]methyl benzoate |
| Prediction Hob | 1.0 |
| Xlogp | 1.8 |
| Molecular Formula | C18H20O6 |
| Prediction Swissadme | 1.0 |
| Inchi Key | BCPSDKWCITVQOP-IDNXCJIVSA-N |
| Fcsp3 | 0.5555555555555556 |
| Logs | -3.622 |
| Rotatable Bond Count | 5.0 |
| Logd | 1.721 |
| Compound Name | 6-Methoxypaeoniflorigenone |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 332.126 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 332.126 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 332.3 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.8958824 |
| Inchi | InChI=1S/C18H20O6/c1-17-10-18(21-2)8-12(14(17)19)13(16(23-17)24-18)9-22-15(20)11-6-4-3-5-7-11/h3-7,12-13,16H,8-10H2,1-2H3/t12-,13-,16?,17+,18+/m0/s1 |
| Smiles | C[C@@]12C[C@]3(C[C@H](C1=O)[C@@H](C(O2)O3)COC(=O)C4=CC=CC=C4)OC |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Paeonia Suffruticosa (Plant) Rel Props:Source_db:cmaup_ingredients