[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(3,4,5-trimethoxyphenoxy)oxan-2-yl]methyl 4-hydroxy-3-methoxybenzoate
PubChem CID: 11972477
Connections displayed (default: 10).
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| Topological Polar Surface Area | 163.0 |
|---|---|
| Hydrogen Bond Donor Count | 4.0 |
| Heavy Atom Count | 35.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 650.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | [(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(3,4,5-trimethoxyphenoxy)oxan-2-yl]methyl 4-hydroxy-3-methoxybenzoate |
| Prediction Hob | 0.0 |
| Xlogp | 1.0 |
| Molecular Formula | C23H28O12 |
| Prediction Swissadme | 0.0 |
| Inchi Key | KDMAVPMMVXQQGH-DUXQTRJFSA-N |
| Fcsp3 | 0.4347826086956521 |
| Logs | -3.416 |
| Rotatable Bond Count | 10.0 |
| Logd | 1.746 |
| Compound Name | [(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(3,4,5-trimethoxyphenoxy)oxan-2-yl]methyl 4-hydroxy-3-methoxybenzoate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 496.158 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 496.158 |
| Hydrogen Bond Acceptor Count | 12.0 |
| Molecular Weight | 496.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.122897285714287 |
| Inchi | InChI=1S/C23H28O12/c1-29-14-7-11(5-6-13(14)24)22(28)33-10-17-18(25)19(26)20(27)23(35-17)34-12-8-15(30-2)21(32-4)16(9-12)31-3/h5-9,17-20,23-27H,10H2,1-4H3/t17-,18-,19+,20-,23-/m1/s1 |
| Smiles | COC1=CC(=CC(=C1OC)OC)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)COC(=O)C3=CC(=C(C=C3)O)OC)O)O)O |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Tetracentron Sinense (Plant) Rel Props:Source_db:cmaup_ingredients