[(2R,3S,4S,5R,6S)-6-[[(3S,4R,4aS)-4-ethenyl-8-oxo-4,4a,5,6-tetrahydro-3H-pyrano[3,4-c]pyran-3-yl]oxy]-3,4,5-trihydroxyoxan-2-yl]methyl acetate
PubChem CID: 102580780
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| Topological Polar Surface Area | 141.0 |
|---|---|
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 28.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 646.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 8.0 |
| Iupac Name | [(2R,3S,4S,5R,6S)-6-[[(3S,4R,4aS)-4-ethenyl-8-oxo-4,4a,5,6-tetrahydro-3H-pyrano[3,4-c]pyran-3-yl]oxy]-3,4,5-trihydroxyoxan-2-yl]methyl acetate |
| Prediction Hob | 1.0 |
| Xlogp | -0.9 |
| Molecular Formula | C18H24O10 |
| Prediction Swissadme | 0.0 |
| Inchi Key | RSMQMCVBDYCRDI-VTAQJYJSSA-N |
| Fcsp3 | 0.6666666666666666 |
| Logs | -1.709 |
| Rotatable Bond Count | 6.0 |
| Logd | 0.602 |
| Compound Name | [(2R,3S,4S,5R,6S)-6-[[(3S,4R,4aS)-4-ethenyl-8-oxo-4,4a,5,6-tetrahydro-3H-pyrano[3,4-c]pyran-3-yl]oxy]-3,4,5-trihydroxyoxan-2-yl]methyl acetate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 400.137 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 400.137 |
| Hydrogen Bond Acceptor Count | 10.0 |
| Molecular Weight | 400.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 8.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -1.359356000000001 |
| Inchi | InChI=1S/C18H24O10/c1-3-9-10-4-5-24-16(23)11(10)6-26-17(9)28-18-15(22)14(21)13(20)12(27-18)7-25-8(2)19/h3,6,9-10,12-15,17-18,20-22H,1,4-5,7H2,2H3/t9-,10+,12-,13-,14+,15-,17+,18+/m1/s1 |
| Smiles | CC(=O)OC[C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)O[C@H]2[C@@H]([C@@H]3CCOC(=O)C3=CO2)C=C)O)O)O |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Nitraria Tangutorum (Plant) Rel Props:Source_db:cmaup_ingredients