(4S,6S)-6-[(1S,2S)-1,2-dihydroxy-2-phenylethyl]-4-hydroxyoxan-2-one
PubChem CID: 162946493
Connections displayed (default: 10).
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| Topological Polar Surface Area | 87.0 |
|---|---|
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 18.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 287.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 4.0 |
| Iupac Name | (4S,6S)-6-[(1S,2S)-1,2-dihydroxy-2-phenylethyl]-4-hydroxyoxan-2-one |
| Nih Violation | False |
| Prediction Hob | 1.0 |
| Xlogp | -0.1 |
| Is Pains | False |
| Molecular Formula | C13H16O5 |
| Prediction Swissadme | 1.0 |
| Inchi Key | XMOGEOVHRGIFNH-XRRVDJEJSA-N |
| Fcsp3 | 0.4615384615384615 |
| Rotatable Bond Count | 3.0 |
| Compound Name | (4S,6S)-6-[(1S,2S)-1,2-dihydroxy-2-phenylethyl]-4-hydroxyoxan-2-one |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 252.1 |
| Formal Charge | 0.0 |
| Brenk Violation | False |
| Monoisotopic Mass | 252.1 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 252.26 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 4.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -1.3645158666666661 |
| Inchi | InChI=1S/C13H16O5/c14-9-6-10(18-11(15)7-9)13(17)12(16)8-4-2-1-3-5-8/h1-5,9-10,12-14,16-17H,6-7H2/t9-,10-,12-,13+/m0/s1 |
| Smiles | C1[C@@H](CC(=O)O[C@@H]1[C@H]([C@H](C2=CC=CC=C2)O)O)O |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Goniothalamus Leiocarpus (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Illicium Jiadifengpi (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Lindera Triloba (Plant) Rel Props:Source_db:cmaup_ingredients - 4. Outgoing r'ship
FOUND_INto/from Ophiorrhiza Pumila (Plant) Rel Props:Source_db:cmaup_ingredients - 5. Outgoing r'ship
FOUND_INto/from Sida Acuta (Plant) Rel Props:Source_db:cmaup_ingredients