[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] 7-methoxy-2,2-dimethylchromene-6-carboxylate
PubChem CID: 10715753
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| Topological Polar Surface Area | 135.0 |
|---|---|
| Hydrogen Bond Donor Count | 4.0 |
| Heavy Atom Count | 28.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 592.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | [(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] 7-methoxy-2,2-dimethylchromene-6-carboxylate |
| Prediction Hob | 1.0 |
| Xlogp | 0.5 |
| Molecular Formula | C19H24O9 |
| Prediction Swissadme | 0.0 |
| Inchi Key | HRGUJGCFRGPJOR-QFXBJFAPSA-N |
| Fcsp3 | 0.5263157894736842 |
| Logs | -3.212 |
| Rotatable Bond Count | 5.0 |
| Logd | 1.256 |
| Compound Name | [(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] 7-methoxy-2,2-dimethylchromene-6-carboxylate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 396.142 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 396.142 |
| Hydrogen Bond Acceptor Count | 9.0 |
| Molecular Weight | 396.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.4664018285714286 |
| Inchi | InChI=1S/C19H24O9/c1-19(2)5-4-9-6-10(12(25-3)7-11(9)28-19)17(24)27-18-16(23)15(22)14(21)13(8-20)26-18/h4-7,13-16,18,20-23H,8H2,1-3H3/t13-,14-,15+,16-,18+/m1/s1 |
| Smiles | CC1(C=CC2=CC(=C(C=C2O1)OC)C(=O)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)C |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Gentiana Macrophylla (Plant) Rel Props:Source_db:cmaup_ingredients