3-oxo-3-[[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[(6-methoxy-3-oxo-1H-2-benzofuran-4-yl)oxy]oxan-2-yl]methoxy]propanoic acid
PubChem CID: 72697730
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| Compound Synonyms | CHEMBL2442456 |
|---|---|
| Topological Polar Surface Area | 178.0 |
| Hydrogen Bond Donor Count | 4.0 |
| Heavy Atom Count | 30.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 653.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | 3-oxo-3-[[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[(6-methoxy-3-oxo-1H-2-benzofuran-4-yl)oxy]oxan-2-yl]methoxy]propanoic acid |
| Prediction Hob | 0.0 |
| Xlogp | -1.1 |
| Molecular Formula | C18H20O12 |
| Prediction Swissadme | 0.0 |
| Inchi Key | ITXSQBBBWUMWDG-PFNPHEKDSA-N |
| Fcsp3 | 0.5 |
| Logs | -1.827 |
| Rotatable Bond Count | 8.0 |
| Logd | -0.315 |
| Compound Name | 3-oxo-3-[[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[(6-methoxy-3-oxo-1H-2-benzofuran-4-yl)oxy]oxan-2-yl]methoxy]propanoic acid |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 428.095 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 428.095 |
| Hydrogen Bond Acceptor Count | 12.0 |
| Molecular Weight | 428.3 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -1.4101452000000012 |
| Inchi | InChI=1S/C18H20O12/c1-26-8-2-7-5-28-17(25)13(7)9(3-8)29-18-16(24)15(23)14(22)10(30-18)6-27-12(21)4-11(19)20/h2-3,10,14-16,18,22-24H,4-6H2,1H3,(H,19,20)/t10-,14-,15+,16-,18-/m1/s1 |
| Smiles | COC1=CC2=C(C(=C1)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)COC(=O)CC(=O)O)O)O)O)C(=O)OC2 |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Helichrysum Italicum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all