6-Chloro-2-(3,4-dihydroxy-phenyl)-chroman-3,5,7-triol
PubChem CID: 636642
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| Compound Synonyms | (-)-6-chloroepicatechin, (2R,3S)-6-chloro-5,7,3',4'-tetrahydroxylflavan-3-ol, 6-chloro-2-(3,4-dihydroxy-phenyl)-chroman-3,5,7-triol, rel-(2R,3S)-6-chloro-2-(3,4-dihydroxyphenyl)chromane-3,5,7-triol, 2H-1-benzopyran-3,5,7-triol, 6-chloro-2-(3,4-dihydroxyphenyl)-3,4-dihydro-, (2R,3S)-, InChI=1/C15H13ClO6/c16-13-10(19)5-12-7(14(13)21)4-11(20)15(22-12)6-1-2-8(17)9(18)3-6/h1-3,5,11,15,17-21H,4H2/t11-,15+/m0/s |
|---|---|
| Topological Polar Surface Area | 110.0 |
| Hydrogen Bond Donor Count | 5.0 |
| Heavy Atom Count | 22.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 396.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Iupac Name | (2R,3S)-6-chloro-2-(3,4-dihydroxyphenyl)-3,4-dihydro-2H-chromene-3,5,7-triol |
| Prediction Hob | 1.0 |
| Xlogp | 1.0 |
| Molecular Formula | C15H13ClO6 |
| Prediction Swissadme | 0.0 |
| Inchi Key | BHTBHJNGFQRAJI-XHDPSFHLSA-N |
| Fcsp3 | 0.2 |
| Logs | -2.937 |
| Rotatable Bond Count | 1.0 |
| Logd | 1.567 |
| Compound Name | 6-Chloro-2-(3,4-dihydroxy-phenyl)-chroman-3,5,7-triol |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 324.04 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 324.04 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 324.71 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.8145755636363643 |
| Inchi | InChI=1S/C15H13ClO6/c16-13-10(19)5-12-7(14(13)21)4-11(20)15(22-12)6-1-2-8(17)9(18)3-6/h1-3,5,11,15,17-21H,4H2/t11-,15+/m0/s1 |
| Smiles | C1[C@@H]([C@H](OC2=C1C(=C(C(=C2)O)Cl)O)C3=CC(=C(C=C3)O)O)O |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Rumex Patientia (Plant) Rel Props:Source_db:cmaup_ingredients