(5-Hydroxy-2,2-dimethyl-6-oxopyrano[3,2-g]chromen-8-yl)methyl 2-methylpropanoate
PubChem CID: 163015026
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| Topological Polar Surface Area | 82.1 |
|---|---|
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 25.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 617.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | (5-hydroxy-2,2-dimethyl-6-oxopyrano[3,2-g]chromen-8-yl)methyl 2-methylpropanoate |
| Prediction Hob | 1.0 |
| Xlogp | 3.4 |
| Molecular Formula | C19H20O6 |
| Prediction Swissadme | 1.0 |
| Inchi Key | SGDDFGIIFITPBD-UHFFFAOYSA-N |
| Fcsp3 | 0.3684210526315789 |
| Logs | -3.444 |
| Rotatable Bond Count | 4.0 |
| Logd | 3.232 |
| Compound Name | (5-Hydroxy-2,2-dimethyl-6-oxopyrano[3,2-g]chromen-8-yl)methyl 2-methylpropanoate |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 344.126 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 344.126 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 344.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.6513506000000002 |
| Inchi | InChI=1S/C19H20O6/c1-10(2)18(22)23-9-11-7-13(20)16-15(24-11)8-14-12(17(16)21)5-6-19(3,4)25-14/h5-8,10,21H,9H2,1-4H3 |
| Smiles | CC(C)C(=O)OCC1=CC(=O)C2=C(C3=C(C=C2O1)OC(C=C3)(C)C)O |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Schisandra Sphenanthera (Plant) Rel Props:Source_db:cmaup_ingredients