[(1S)-1-[(2S,5R)-5-[(S)-hydroxy-[(2R)-6-oxo-2,3-dihydropyran-2-yl]methyl]oxolan-2-yl]ethyl] (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate
PubChem CID: 137661365
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| Compound Synonyms | CHEMBL4098380 |
|---|---|
| Topological Polar Surface Area | 123.0 |
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 29.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 645.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | [(1S)-1-[(2S,5R)-5-[(S)-hydroxy-[(2R)-6-oxo-2,3-dihydropyran-2-yl]methyl]oxolan-2-yl]ethyl] (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate |
| Prediction Hob | 1.0 |
| Xlogp | 2.3 |
| Molecular Formula | C21H24O8 |
| Prediction Swissadme | 1.0 |
| Inchi Key | QMGPOYYFOFDFEO-JPYSVIHJSA-N |
| Fcsp3 | 0.4285714285714285 |
| Logs | -3.1 |
| Rotatable Bond Count | 7.0 |
| Logd | 2.378 |
| Compound Name | [(1S)-1-[(2S,5R)-5-[(S)-hydroxy-[(2R)-6-oxo-2,3-dihydropyran-2-yl]methyl]oxolan-2-yl]ethyl] (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 404.147 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 404.147 |
| Hydrogen Bond Acceptor Count | 8.0 |
| Molecular Weight | 404.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -3.487476448275862 |
| Inchi | InChI=1S/C21H24O8/c1-12(27-20(25)10-6-13-5-7-14(22)15(23)11-13)16-8-9-18(28-16)21(26)17-3-2-4-19(24)29-17/h2,4-7,10-12,16-18,21-23,26H,3,8-9H2,1H3/b10-6+/t12-,16-,17+,18+,21+/m0/s1 |
| Smiles | C[C@@H]([C@@H]1CC[C@@H](O1)[C@@H]([C@H]2CC=CC(=O)O2)O)OC(=O)/C=C/C3=CC(=C(C=C3)O)O |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Hyptis Brevipes (Plant) Rel Props:Source_db:cmaup_ingredients