[(1R,2R)-2-hydroxy-2-[(2R,3S)-3-hydroxy-6-oxo-2,3-dihydropyran-2-yl]-1-phenylethyl] acetate
PubChem CID: 11055433
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| Topological Polar Surface Area | 93.1 |
|---|---|
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 21.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 412.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 4.0 |
| Iupac Name | [(1R,2R)-2-hydroxy-2-[(2R,3S)-3-hydroxy-6-oxo-2,3-dihydropyran-2-yl]-1-phenylethyl] acetate |
| Prediction Hob | 1.0 |
| Xlogp | 1.0 |
| Molecular Formula | C15H16O6 |
| Prediction Swissadme | 1.0 |
| Inchi Key | BWDGXQDVXMUNDT-ZGKBOVNRSA-N |
| Fcsp3 | 0.3333333333333333 |
| Logs | -1.787 |
| Rotatable Bond Count | 5.0 |
| Logd | 0.734 |
| Compound Name | [(1R,2R)-2-hydroxy-2-[(2R,3S)-3-hydroxy-6-oxo-2,3-dihydropyran-2-yl]-1-phenylethyl] acetate |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 292.095 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 292.095 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 292.28 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 4.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.1573079714285712 |
| Inchi | InChI=1S/C15H16O6/c1-9(16)20-14(10-5-3-2-4-6-10)13(19)15-11(17)7-8-12(18)21-15/h2-8,11,13-15,17,19H,1H3/t11-,13+,14+,15+/m0/s1 |
| Smiles | CC(=O)O[C@H](C1=CC=CC=C1)[C@H]([C@H]2[C@H](C=CC(=O)O2)O)O |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Goniothalamus Griffithii (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Hura Crepitans (Plant) Rel Props:Source_db:cmaup_ingredients