(2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-(4-hydroxynaphthalen-1-yl)oxyoxane-3,4,5-triol
PubChem CID: 101728056
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| Topological Polar Surface Area | 120.0 |
|---|---|
| Hydrogen Bond Donor Count | 5.0 |
| Heavy Atom Count | 23.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 393.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | (2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-(4-hydroxynaphthalen-1-yl)oxyoxane-3,4,5-triol |
| Prediction Hob | 1.0 |
| Xlogp | 0.4 |
| Molecular Formula | C16H18O7 |
| Prediction Swissadme | 1.0 |
| Inchi Key | LTGVASJLENYPRP-IBEHDNSVSA-N |
| Fcsp3 | 0.375 |
| Logs | -2.577 |
| Rotatable Bond Count | 3.0 |
| Logd | 0.511 |
| Compound Name | (2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-(4-hydroxynaphthalen-1-yl)oxyoxane-3,4,5-triol |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 322.105 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 322.105 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 322.31 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -1.8990797304347824 |
| Inchi | InChI=1S/C16H18O7/c17-7-12-13(19)14(20)15(21)16(23-12)22-11-6-5-10(18)8-3-1-2-4-9(8)11/h1-6,12-21H,7H2/t12-,13-,14+,15-,16-/m1/s1 |
| Smiles | C1=CC=C2C(=C1)C(=CC=C2O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)O |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Juglans Regia (Plant) Rel Props:Source_db:cmaup_ingredients