(2R,3S)-2-[(1S,2S)-1,2-dihydroxy-2-phenylethyl]-3-hydroxy-2,3-dihydropyran-6-one
PubChem CID: 26496963
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 | 321.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 4.0 |
| Iupac Name | (2R,3S)-2-[(1S,2S)-1,2-dihydroxy-2-phenylethyl]-3-hydroxy-2,3-dihydropyran-6-one |
| Prediction Hob | 1.0 |
| Xlogp | 0.4 |
| Molecular Formula | C13H14O5 |
| Prediction Swissadme | 1.0 |
| Inchi Key | AWCDBKHWVKLXEE-XYJRDEOASA-N |
| Fcsp3 | 0.3076923076923077 |
| Logs | -2.268 |
| Rotatable Bond Count | 3.0 |
| Logd | 3.144 |
| Compound Name | (2R,3S)-2-[(1S,2S)-1,2-dihydroxy-2-phenylethyl]-3-hydroxy-2,3-dihydropyran-6-one |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 250.084 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 250.084 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 250.25 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 4.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -1.6985166666666665 |
| Inchi | InChI=1S/C13H14O5/c14-9-6-7-10(15)18-13(9)12(17)11(16)8-4-2-1-3-5-8/h1-7,9,11-14,16-17H/t9-,11-,12-,13+/m0/s1 |
| Smiles | C1=CC=C(C=C1)[C@@H]([C@@H]([C@H]2[C@H](C=CC(=O)O2)O)O)O |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Anagallis Monelli (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Eliokarmos Thyrsoides (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Goniothalamus Amuyon (Plant) Rel Props:Source_db:cmaup_ingredients - 4. Outgoing r'ship
FOUND_INto/from Gymnacranthera Paniculata (Plant) Rel Props:Source_db:cmaup_ingredients