[(9R,10R)-10-hydroxy-8,8-dimethyl-2-oxo-9,10-dihydropyrano[2,3-f]chromen-9-yl] 2-methylpropanoate
PubChem CID: 163087321
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| Topological Polar Surface Area | 82.1 |
|---|---|
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 24.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 552.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Iupac Name | [(9R,10R)-10-hydroxy-8,8-dimethyl-2-oxo-9,10-dihydropyrano[2,3-f]chromen-9-yl] 2-methylpropanoate |
| Prediction Hob | 1.0 |
| Xlogp | 2.4 |
| Molecular Formula | C18H20O6 |
| Prediction Swissadme | 1.0 |
| Inchi Key | PNVNSUWUWQSGAG-GDBMZVCRSA-N |
| Fcsp3 | 0.4444444444444444 |
| Logs | -3.693 |
| Rotatable Bond Count | 3.0 |
| Logd | 2.333 |
| Compound Name | [(9R,10R)-10-hydroxy-8,8-dimethyl-2-oxo-9,10-dihydropyrano[2,3-f]chromen-9-yl] 2-methylpropanoate |
| 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 | 2.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.4708157333333336 |
| Inchi | InChI=1S/C18H20O6/c1-9(2)17(21)23-16-14(20)13-11(24-18(16,3)4)7-5-10-6-8-12(19)22-15(10)13/h5-9,14,16,20H,1-4H3/t14-,16-/m1/s1 |
| Smiles | CC(C)C(=O)O[C@@H]1[C@@H](C2=C(C=CC3=C2OC(=O)C=C3)OC1(C)C)O |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Levisticum Officinale (Plant) Rel Props:Source_db:cmaup_ingredients