[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[4-(hydroxymethyl)-2-methoxyphenoxy]oxan-2-yl]methyl benzoate
PubChem CID: 73352246
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| Compound Synonyms | CHEMBL2419614 |
|---|---|
| Topological Polar Surface Area | 135.0 |
| Hydrogen Bond Donor Count | 4.0 |
| Heavy Atom Count | 30.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 539.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | [(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[4-(hydroxymethyl)-2-methoxyphenoxy]oxan-2-yl]methyl benzoate |
| Prediction Hob | 1.0 |
| Xlogp | -0.2 |
| Molecular Formula | C21H24O9 |
| Prediction Swissadme | 0.0 |
| Inchi Key | UFMHRCWIOQTPRQ-GQUPQBGVSA-N |
| Fcsp3 | 0.3809523809523809 |
| Logs | -3.272 |
| Rotatable Bond Count | 8.0 |
| Logd | 1.285 |
| Compound Name | [(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[4-(hydroxymethyl)-2-methoxyphenoxy]oxan-2-yl]methyl benzoate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 420.142 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 420.142 |
| Hydrogen Bond Acceptor Count | 9.0 |
| Molecular Weight | 420.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.0633668000000003 |
| Inchi | InChI=1S/C21H24O9/c1-27-15-9-12(10-22)7-8-14(15)29-21-19(25)18(24)17(23)16(30-21)11-28-20(26)13-5-3-2-4-6-13/h2-9,16-19,21-25H,10-11H2,1H3/t16-,17-,18+,19-,21-/m1/s1 |
| Smiles | COC1=C(C=CC(=C1)CO)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)COC(=O)C3=CC=CC=C3)O)O)O |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Prunus Davidiana (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all