(9S)-8,8-dimethyl-9-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-9,10-dihydropyrano[2,3-h]chromen-2-one
PubChem CID: 162986283
Connections displayed (default: 10).
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| Prediction Swissadme | 0.0 |
|---|---|
| Topological Polar Surface Area | 135.0 |
| Hydrogen Bond Donor Count | 4.0 |
| Inchi Key | BPBRRMGZTUDRDI-FREFMXGYSA-N |
| Fcsp3 | 0.55 |
| Rotatable Bond Count | 3.0 |
| Heavy Atom Count | 29.0 |
| Compound Name | (9S)-8,8-dimethyl-9-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-9,10-dihydropyrano[2,3-h]chromen-2-one |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 408.142 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 408.142 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 650.0 |
| Hydrogen Bond Acceptor Count | 9.0 |
| Molecular Weight | 408.4 |
| Database Name | cmaup_ingredients;pubchem |
| Covalent Unit Count | 1.0 |
| Defined Atom Stereocenter Count | 6.0 |
| Iupac Name | (9S)-8,8-dimethyl-9-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-9,10-dihydropyrano[2,3-h]chromen-2-one |
| Total Atom Stereocenter Count | 6.0 |
| Total Bond Stereocenter Count | 0.0 |
| Prediction Hob | 1.0 |
| Esol | -1.5661710137931038 |
| Inchi | InChI=1S/C20H24O9/c1-20(2)13(27-19-17(25)16(24)15(23)12(8-21)26-19)7-10-11(29-20)5-3-9-4-6-14(22)28-18(9)10/h3-6,12-13,15-17,19,21,23-25H,7-8H2,1-2H3/t12-,13+,15-,16+,17-,19-/m1/s1 |
| Smiles | CC1([C@H](CC2=C(O1)C=CC3=C2OC(=O)C=C3)O[C@@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)C |
| Xlogp | 0.3 |
| Defined Bond Stereocenter Count | 0.0 |
| Molecular Formula | C20H24O9 |
- 1. Outgoing r'ship
FOUND_INto/from Peucedanum Praeruptorum (Plant) Rel Props:Source_db:cmaup_ingredients