[(2R,3S,4S,5R,6S)-6-[2,4-dihydroxy-6-[(E)-2-(4-hydroxyphenyl)ethenyl]phenoxy]-3,4,5-trihydroxyoxan-2-yl]methyl formate
PubChem CID: 156013610
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| Compound Synonyms | CHEMBL4635601, BDBM50537872 |
|---|---|
| Topological Polar Surface Area | 166.0 |
| Hydrogen Bond Donor Count | 6.0 |
| Heavy Atom Count | 31.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 593.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | [(2R,3S,4S,5R,6S)-6-[2,4-dihydroxy-6-[(E)-2-(4-hydroxyphenyl)ethenyl]phenoxy]-3,4,5-trihydroxyoxan-2-yl]methyl formate |
| Prediction Hob | 0.0 |
| Xlogp | 1.0 |
| Molecular Formula | C21H22O10 |
| Prediction Swissadme | 0.0 |
| Inchi Key | CWEJGUVTRHNTHQ-FXMNTXGISA-N |
| Fcsp3 | 0.2857142857142857 |
| Logs | -3.447 |
| Rotatable Bond Count | 7.0 |
| Logd | 0.844 |
| Compound Name | [(2R,3S,4S,5R,6S)-6-[2,4-dihydroxy-6-[(E)-2-(4-hydroxyphenyl)ethenyl]phenoxy]-3,4,5-trihydroxyoxan-2-yl]methyl formate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 434.121 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 434.121 |
| Hydrogen Bond Acceptor Count | 10.0 |
| Molecular Weight | 434.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -2.9877130129032263 |
| Inchi | InChI=1S/C21H22O10/c22-10-29-9-16-17(26)18(27)19(28)21(30-16)31-20-12(7-14(24)8-15(20)25)4-1-11-2-5-13(23)6-3-11/h1-8,10,16-19,21,23-28H,9H2/b4-1+/t16-,17-,18+,19-,21+/m1/s1 |
| Smiles | C1=CC(=CC=C1/C=C/C2=C(C(=CC(=C2)O)O)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)COC=O)O)O)O)O |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Fallopia Multiflora (Plant) Rel Props:Source_db:cmaup_ingredients