methyl (5R,6S)-5,6-dihydroxy-2-(4-hydroxyphenyl)-4-oxo-6H-pyrano[2,3-b]oxepine-5-carboxylate
PubChem CID: 72701620
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| Compound Synonyms | CHEMBL2431350 |
|---|---|
| Topological Polar Surface Area | 123.0 |
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 25.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 668.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Uniprot Id | n.a. |
| Iupac Name | methyl (5R,6S)-5,6-dihydroxy-2-(4-hydroxyphenyl)-4-oxo-6H-pyrano[2,3-b]oxepine-5-carboxylate |
| Prediction Hob | 1.0 |
| Xlogp | 0.6 |
| Molecular Formula | C17H14O8 |
| Prediction Swissadme | 0.0 |
| Inchi Key | WEMFCNJAKPAGGS-GUYCJALGSA-N |
| Fcsp3 | 0.1764705882352941 |
| Logs | -2.84 |
| Rotatable Bond Count | 3.0 |
| Logd | 1.556 |
| Compound Name | methyl (5R,6S)-5,6-dihydroxy-2-(4-hydroxyphenyl)-4-oxo-6H-pyrano[2,3-b]oxepine-5-carboxylate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 346.069 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 346.069 |
| Hydrogen Bond Acceptor Count | 8.0 |
| Molecular Weight | 346.3 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -1.2937042 |
| Inchi | InChI=1S/C17H14O8/c1-23-16(21)17(22)13(20)6-7-24-15-14(17)11(19)8-12(25-15)9-2-4-10(18)5-3-9/h2-8,13,18,20,22H,1H3/t13-,17-/m0/s1 |
| Smiles | COC(=O)[C@@]1([C@H](C=COC2=C1C(=O)C=C(O2)C3=CC=C(C=C3)O)O)O |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Rosa Rugosa (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all