[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(4-prop-2-enylphenoxy)oxan-2-yl]methyl acetate
PubChem CID: 155563563
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| Compound Synonyms | CHEMBL4572074 |
|---|---|
| Topological Polar Surface Area | 105.0 |
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 24.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 419.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | [(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(4-prop-2-enylphenoxy)oxan-2-yl]methyl acetate |
| Prediction Hob | 1.0 |
| Xlogp | 1.2 |
| Molecular Formula | C17H22O7 |
| Prediction Swissadme | 1.0 |
| Inchi Key | JVVXXKJBDUQIBP-NQNKBUKLSA-N |
| Fcsp3 | 0.4705882352941176 |
| Logs | -2.678 |
| Rotatable Bond Count | 7.0 |
| Logd | 1.183 |
| Compound Name | [(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(4-prop-2-enylphenoxy)oxan-2-yl]methyl acetate |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 338.137 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 338.137 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 338.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.0199072 |
| Inchi | InChI=1S/C17H22O7/c1-3-4-11-5-7-12(8-6-11)23-17-16(21)15(20)14(19)13(24-17)9-22-10(2)18/h3,5-8,13-17,19-21H,1,4,9H2,2H3/t13-,14-,15+,16-,17-/m1/s1 |
| Smiles | CC(=O)OC[C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)OC2=CC=C(C=C2)CC=C)O)O)O |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Agastache Rugosa (Plant) Rel Props:Source_db:cmaup_ingredients