(2R,3R,4R,5R,6R)-2-[(4-hydroxy-3,6-dimethyl-5,8-dihydronaphthalen-1-yl)oxy]-6-[[(2R,3R,4R,5S)-3,4,5-trihydroxyoxan-2-yl]oxymethyl]oxane-3,4,5-triol
PubChem CID: 162981956
Connections displayed (default: 10).
Loading graph...
| Topological Polar Surface Area | 179.0 |
|---|---|
| Hydrogen Bond Donor Count | 7.0 |
| Heavy Atom Count | 34.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 719.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 9.0 |
| Iupac Name | (2R,3R,4R,5R,6R)-2-[(4-hydroxy-3,6-dimethyl-5,8-dihydronaphthalen-1-yl)oxy]-6-[[(2R,3R,4R,5S)-3,4,5-trihydroxyoxan-2-yl]oxymethyl]oxane-3,4,5-triol |
| Prediction Hob | 0.0 |
| Xlogp | -1.3 |
| Molecular Formula | C23H32O11 |
| Prediction Swissadme | 0.0 |
| Inchi Key | JRDGQZXXQOUUCJ-HPKSFGIKSA-N |
| Fcsp3 | 0.6521739130434783 |
| Logs | -1.783 |
| Rotatable Bond Count | 5.0 |
| Logd | -0.517 |
| Compound Name | (2R,3R,4R,5R,6R)-2-[(4-hydroxy-3,6-dimethyl-5,8-dihydronaphthalen-1-yl)oxy]-6-[[(2R,3R,4R,5S)-3,4,5-trihydroxyoxan-2-yl]oxymethyl]oxane-3,4,5-triol |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 484.194 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 484.194 |
| Hydrogen Bond Acceptor Count | 11.0 |
| Molecular Weight | 484.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 9.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -1.8191758352941185 |
| Inchi | InChI=1S/C23H32O11/c1-9-3-4-11-12(5-9)16(25)10(2)6-14(11)33-23-21(30)19(28)18(27)15(34-23)8-32-22-20(29)17(26)13(24)7-31-22/h3,6,13,15,17-30H,4-5,7-8H2,1-2H3/t13-,15+,17+,18-,19+,20+,21+,22+,23-/m0/s1 |
| Smiles | CC1=CCC2=C(C=C(C(=C2C1)O)C)O[C@@H]3[C@@H]([C@@H]([C@H]([C@H](O3)CO[C@@H]4[C@@H]([C@@H]([C@H](CO4)O)O)O)O)O)O |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Pyrola Japonica (Plant) Rel Props:Source_db:cmaup_ingredients