5-[(2S,4S,6S)-6-[2-(3,4-dihydroxyphenyl)ethyl]-4-hydroxyoxan-2-yl]-3-methoxybenzene-1,2-diol
PubChem CID: 44448125
Connections displayed (default: 10).
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| Compound Synonyms | CHEMBL257556 |
|---|---|
| Topological Polar Surface Area | 120.0 |
| Hydrogen Bond Donor Count | 5.0 |
| Heavy Atom Count | 27.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 462.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 3.0 |
| Uniprot Id | n.a. |
| Iupac Name | 5-[(2S,4S,6S)-6-[2-(3,4-dihydroxyphenyl)ethyl]-4-hydroxyoxan-2-yl]-3-methoxybenzene-1,2-diol |
| Prediction Hob | 1.0 |
| Xlogp | 2.4 |
| Molecular Formula | C20H24O7 |
| Prediction Swissadme | 1.0 |
| Inchi Key | CDLANTQZSUXRAX-DEYYWGMASA-N |
| Fcsp3 | 0.4 |
| Logs | -2.792 |
| Rotatable Bond Count | 5.0 |
| Logd | 2.35 |
| Compound Name | 5-[(2S,4S,6S)-6-[2-(3,4-dihydroxyphenyl)ethyl]-4-hydroxyoxan-2-yl]-3-methoxybenzene-1,2-diol |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 376.152 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 376.152 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 376.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 3.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.690899888888889 |
| Inchi | InChI=1S/C20H24O7/c1-26-19-8-12(7-17(24)20(19)25)18-10-13(21)9-14(27-18)4-2-11-3-5-15(22)16(23)6-11/h3,5-8,13-14,18,21-25H,2,4,9-10H2,1H3/t13-,14-,18-/m0/s1 |
| Smiles | COC1=CC(=CC(=C1O)O)[C@@H]2C[C@H](C[C@@H](O2)CCC3=CC(=C(C=C3)O)O)O |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
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