[(2S,3R,4R,5S)-5-(4-hydroxy-3,5-dimethoxyphenyl)-4-(hydroxymethyl)-2-(7-methoxy-1,3-benzodioxol-5-yl)oxolan-3-yl]methyl acetate
PubChem CID: 44421675
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| Compound Synonyms | CHEMBL223923 |
|---|---|
| Topological Polar Surface Area | 122.0 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 34.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 662.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 4.0 |
| Iupac Name | [(2S,3R,4R,5S)-5-(4-hydroxy-3,5-dimethoxyphenyl)-4-(hydroxymethyl)-2-(7-methoxy-1,3-benzodioxol-5-yl)oxolan-3-yl]methyl acetate |
| Prediction Hob | 1.0 |
| Xlogp | 2.0 |
| Molecular Formula | C24H28O10 |
| Prediction Swissadme | 0.0 |
| Inchi Key | JUEJBEWUMWMVJE-WVZRZZCNSA-N |
| Fcsp3 | 0.4583333333333333 |
| Logs | -4.393 |
| Rotatable Bond Count | 9.0 |
| Logd | 2.515 |
| Compound Name | [(2S,3R,4R,5S)-5-(4-hydroxy-3,5-dimethoxyphenyl)-4-(hydroxymethyl)-2-(7-methoxy-1,3-benzodioxol-5-yl)oxolan-3-yl]methyl acetate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 476.168 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 476.168 |
| Hydrogen Bond Acceptor Count | 10.0 |
| Molecular Weight | 476.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 4.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.7213400705882367 |
| Inchi | InChI=1S/C24H28O10/c1-12(26)31-10-16-15(9-25)22(13-5-17(28-2)21(27)18(6-13)29-3)34-23(16)14-7-19(30-4)24-20(8-14)32-11-33-24/h5-8,15-16,22-23,25,27H,9-11H2,1-4H3/t15-,16-,22+,23+/m0/s1 |
| Smiles | CC(=O)OC[C@H]1[C@@H]([C@H](O[C@@H]1C2=CC3=C(C(=C2)OC)OCO3)C4=CC(=C(C(=C4)OC)O)OC)CO |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Peperomia Heyneana (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all