[(2R,3S,4R,5R,6S)-6-(5,7-dihydroxy-2-methyl-4-oxochromen-8-yl)-3,4,5-trihydroxyoxan-2-yl]methyl acetate
PubChem CID: 101534492
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| Topological Polar Surface Area | 163.0 |
|---|---|
| Hydrogen Bond Donor Count | 5.0 |
| Heavy Atom Count | 28.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 648.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | [(2R,3S,4R,5R,6S)-6-(5,7-dihydroxy-2-methyl-4-oxochromen-8-yl)-3,4,5-trihydroxyoxan-2-yl]methyl acetate |
| Prediction Hob | 1.0 |
| Xlogp | -0.7 |
| Molecular Formula | C18H20O10 |
| Prediction Swissadme | 0.0 |
| Inchi Key | JWEOEHHMAROPBL-FMBSHMROSA-N |
| Fcsp3 | 0.4444444444444444 |
| Logs | -3.089 |
| Rotatable Bond Count | 4.0 |
| Logd | -0.189 |
| Compound Name | [(2R,3S,4R,5R,6S)-6-(5,7-dihydroxy-2-methyl-4-oxochromen-8-yl)-3,4,5-trihydroxyoxan-2-yl]methyl acetate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 396.106 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 396.106 |
| Hydrogen Bond Acceptor Count | 10.0 |
| Molecular Weight | 396.3 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -1.3715433142857145 |
| Inchi | InChI=1S/C18H20O10/c1-6-3-8(20)12-9(21)4-10(22)13(17(12)27-6)18-16(25)15(24)14(23)11(28-18)5-26-7(2)19/h3-4,11,14-16,18,21-25H,5H2,1-2H3/t11-,14-,15+,16-,18+/m1/s1 |
| Smiles | CC1=CC(=O)C2=C(O1)C(=C(C=C2O)O)[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)COC(=O)C)O)O)O |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Syzygium Aromaticum (Plant) Rel Props:Source_db:cmaup_ingredients