(1R,2S,3R,4R,6R)-4-[(1S,2R)-1-hydroxy-1-(4-methoxyphenyl)propan-2-yl]oxy-6-(hydroxymethyl)cyclohexane-1,2,3-triol
PubChem CID: 162829217
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| Topological Polar Surface Area | 120.0 |
|---|---|
| Hydrogen Bond Donor Count | 5.0 |
| Heavy Atom Count | 24.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 372.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 7.0 |
| Iupac Name | (1R,2S,3R,4R,6R)-4-[(1S,2R)-1-hydroxy-1-(4-methoxyphenyl)propan-2-yl]oxy-6-(hydroxymethyl)cyclohexane-1,2,3-triol |
| Prediction Hob | 1.0 |
| Xlogp | -0.2 |
| Molecular Formula | C17H26O7 |
| Prediction Swissadme | 1.0 |
| Inchi Key | SCHQSTZPCSWQOE-LGQDFWHBSA-N |
| Fcsp3 | 0.6470588235294118 |
| Logs | -1.173 |
| Rotatable Bond Count | 6.0 |
| Logd | -0.057 |
| Compound Name | (1R,2S,3R,4R,6R)-4-[(1S,2R)-1-hydroxy-1-(4-methoxyphenyl)propan-2-yl]oxy-6-(hydroxymethyl)cyclohexane-1,2,3-triol |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 342.168 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 342.168 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 342.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 7.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -1.6258056 |
| Inchi | InChI=1S/C17H26O7/c1-9(14(19)10-3-5-12(23-2)6-4-10)24-13-7-11(8-18)15(20)17(22)16(13)21/h3-6,9,11,13-22H,7-8H2,1-2H3/t9-,11-,13-,14-,15-,16+,17+/m1/s1 |
| Smiles | C[C@H]([C@H](C1=CC=C(C=C1)OC)O)O[C@@H]2C[C@@H]([C@H]([C@@H]([C@H]2O)O)O)CO |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Illicium Verum (Plant) Rel Props:Source_db:cmaup_ingredients