(4R,5S)-4-hydroxy-5-[(1S,2R,3R)-1,2,3-trihydroxy-3-phenylpropyl]oxolan-2-one
PubChem CID: 639643
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| Compound Synonyms | (4R,5S)-4-hydroxy-5-[(1S,2R,3R)-1,2,3-trihydroxy-3-phenylpropyl]oxolan-2-one |
|---|---|
| Topological Polar Surface Area | 107.0 |
| Hydrogen Bond Donor Count | 4.0 |
| Heavy Atom Count | 19.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 314.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | (4R,5S)-4-hydroxy-5-[(1S,2R,3R)-1,2,3-trihydroxy-3-phenylpropyl]oxolan-2-one |
| Prediction Hob | 1.0 |
| Xlogp | -0.6 |
| Molecular Formula | C13H16O6 |
| Prediction Swissadme | 1.0 |
| Inchi Key | ITWCBKGNWXDVFP-XTAFZBPGSA-N |
| Fcsp3 | 0.4615384615384615 |
| Logs | -0.811 |
| Rotatable Bond Count | 4.0 |
| Logd | -0.285 |
| Compound Name | (4R,5S)-4-hydroxy-5-[(1S,2R,3R)-1,2,3-trihydroxy-3-phenylpropyl]oxolan-2-one |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 268.095 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 268.095 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 268.26 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -1.1138272105263154 |
| Inchi | InChI=1S/C13H16O6/c14-8-6-9(15)19-13(8)12(18)11(17)10(16)7-4-2-1-3-5-7/h1-5,8,10-14,16-18H,6H2/t8-,10-,11-,12+,13+/m1/s1 |
| Smiles | C1[C@H]([C@H](OC1=O)[C@H]([C@@H]([C@@H](C2=CC=CC=C2)O)O)O)O |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Saussurea Costus (Plant) Rel Props:Source_db:cmaup_ingredients