[(2R,3S,4S,5R,6R)-6-[(2S,3S,4S,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl 3-(4-hydroxy-3-methoxyphenyl)propanoate
PubChem CID: 102316547
Connections displayed (default: 10).
Loading graph...
| Topological Polar Surface Area | 225.0 |
|---|---|
| Hydrogen Bond Donor Count | 8.0 |
| Heavy Atom Count | 36.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 710.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 9.0 |
| Iupac Name | [(2R,3S,4S,5R,6R)-6-[(2S,3S,4S,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl 3-(4-hydroxy-3-methoxyphenyl)propanoate |
| Prediction Hob | 0.0 |
| Xlogp | -2.2 |
| Molecular Formula | C22H32O14 |
| Prediction Swissadme | 0.0 |
| Inchi Key | HBGHQKVJYBCGON-LUQRLMJOSA-N |
| Fcsp3 | 0.6818181818181818 |
| Logs | -1.339 |
| Rotatable Bond Count | 11.0 |
| Logd | -0.731 |
| Compound Name | [(2R,3S,4S,5R,6R)-6-[(2S,3S,4S,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl 3-(4-hydroxy-3-methoxyphenyl)propanoate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 520.179 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 520.179 |
| Hydrogen Bond Acceptor Count | 14.0 |
| Molecular Weight | 520.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 9.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -1.0972341333333342 |
| Inchi | InChI=1S/C22H32O14/c1-32-12-6-10(2-4-11(12)25)3-5-15(26)33-8-14-16(27)18(29)19(30)21(34-14)36-22(9-24)20(31)17(28)13(7-23)35-22/h2,4,6,13-14,16-21,23-25,27-31H,3,5,7-9H2,1H3/t13-,14-,16-,17-,18+,19-,20+,21-,22+/m1/s1 |
| Smiles | COC1=C(C=CC(=C1)CCC(=O)OC[C@@H]2[C@H]([C@@H]([C@H]([C@H](O2)O[C@]3([C@H]([C@@H]([C@H](O3)CO)O)O)CO)O)O)O)O |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Vaccaria Hispanica (Plant) Rel Props:Source_db:cmaup_ingredients