5-methyl-4-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-2-one
PubChem CID: 5317567
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| Topological Polar Surface Area | 126.0 |
|---|---|
| Hydrogen Bond Donor Count | 4.0 |
| Heavy Atom Count | 24.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 506.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | 5-methyl-4-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-2-one |
| Prediction Hob | 1.0 |
| Xlogp | -0.2 |
| Molecular Formula | C16H18O8 |
| Prediction Swissadme | 0.0 |
| Inchi Key | DXBGTODWNFZHCD-URXAQBOPSA-N |
| Fcsp3 | 0.4375 |
| Logs | -1.858 |
| Rotatable Bond Count | 3.0 |
| Logd | -0.093 |
| Compound Name | 5-methyl-4-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-2-one |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 338.1 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 338.1 |
| Hydrogen Bond Acceptor Count | 8.0 |
| Molecular Weight | 338.31 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -1.3170677333333332 |
| Inchi | InChI=1S/C16H18O8/c1-7-3-2-4-8-12(7)9(5-11(18)22-8)23-16-15(21)14(20)13(19)10(6-17)24-16/h2-5,10,13-17,19-21H,6H2,1H3/t10-,13-,14+,15-,16-/m0/s1 |
| Smiles | CC1=C2C(=CC=C1)OC(=O)C=C2O[C@@H]3[C@H]([C@@H]([C@H]([C@@H](O3)CO)O)O)O |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Leibnitzia Anandria (Plant) Rel Props:Source_db:cmaup_ingredients