methyl (1R,2S)-1,2,8-trihydroxy-6-methyl-9-oxo-3,4-dihydro-2H-xanthene-1-carboxylate
PubChem CID: 162926168
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| Topological Polar Surface Area | 113.0 |
|---|---|
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 23.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 569.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Iupac Name | methyl (1R,2S)-1,2,8-trihydroxy-6-methyl-9-oxo-3,4-dihydro-2H-xanthene-1-carboxylate |
| Prediction Hob | 1.0 |
| Xlogp | 1.5 |
| Molecular Formula | C16H16O7 |
| Prediction Swissadme | 1.0 |
| Inchi Key | YZMBEUQMDLBCDY-ZBEGNZNMSA-N |
| Fcsp3 | 0.375 |
| Logs | -3.032 |
| Rotatable Bond Count | 2.0 |
| Logd | 1.268 |
| Compound Name | methyl (1R,2S)-1,2,8-trihydroxy-6-methyl-9-oxo-3,4-dihydro-2H-xanthene-1-carboxylate |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 320.09 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 320.09 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 320.29 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.803080530434782 |
| Inchi | InChI=1S/C16H16O7/c1-7-5-8(17)12-10(6-7)23-9-3-4-11(18)16(21,15(20)22-2)13(9)14(12)19/h5-6,11,17-18,21H,3-4H2,1-2H3/t11-,16-/m0/s1 |
| Smiles | CC1=CC(=C2C(=C1)OC3=C(C2=O)[C@@]([C@H](CC3)O)(C(=O)OC)O)O |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Francoeuria Undulata (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Pyrus Communis (Plant) Rel Props:Source_db:cmaup_ingredients