(2S)-2-(3-hydroxyphenyl)-2-[(2S,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyacetonitrile
PubChem CID: 162997741
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| Topological Polar Surface Area | 143.0 |
|---|---|
| Hydrogen Bond Donor Count | 5.0 |
| Heavy Atom Count | 22.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 411.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 6.0 |
| Iupac Name | (2S)-2-(3-hydroxyphenyl)-2-[(2S,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyacetonitrile |
| Prediction Hob | 0.0 |
| Xlogp | -0.9 |
| Molecular Formula | C14H17NO7 |
| Prediction Swissadme | 0.0 |
| Inchi Key | KCVXNPDAHDGXFD-XNJGVTPASA-N |
| Fcsp3 | 0.5 |
| Logs | -1.78 |
| Rotatable Bond Count | 4.0 |
| Logd | -0.602 |
| Compound Name | (2S)-2-(3-hydroxyphenyl)-2-[(2S,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyacetonitrile |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 311.101 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 311.101 |
| Hydrogen Bond Acceptor Count | 8.0 |
| Molecular Weight | 311.29 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 6.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -1.128216181818182 |
| Inchi | InChI=1S/C14H17NO7/c15-5-9(7-2-1-3-8(17)4-7)21-14-13(20)12(19)11(18)10(6-16)22-14/h1-4,9-14,16-20H,6H2/t9-,10+,11+,12-,13+,14+/m1/s1 |
| Smiles | C1=CC(=CC(=C1)O)[C@@H](C#N)O[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)CO)O)O)O |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Brassica Rutabaga (Plant) Rel Props:Source_db:cmaup_ingredients