2-[[(2R,3S)-2-(3,4-dihydroxyphenyl)-3,5-dihydroxy-3,4-dihydro-2H-chromen-7-yl]oxy]oxane-3,4,5-triol
PubChem CID: 23757173
Connections displayed (default: 10).
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| Compound Synonyms | Compound NP-000762, CHEMBL102065, MEGxp0_000298, ACon1_000365, AKOS040740124, NCGC00169146-01, 2-[[(2R,3S)-2-(3,4-dihydroxyphenyl)-3,5-dihydroxy-3,4-dihydro-2H-chromen-7-yl]oxy]oxane-3,4,5-triol |
|---|---|
| Topological Polar Surface Area | 169.0 |
| Hydrogen Bond Donor Count | 7.0 |
| Heavy Atom Count | 30.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 578.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Iupac Name | 2-[[(2R,3S)-2-(3,4-dihydroxyphenyl)-3,5-dihydroxy-3,4-dihydro-2H-chromen-7-yl]oxy]oxane-3,4,5-triol |
| Prediction Hob | 0.0 |
| Xlogp | -1.4 |
| Molecular Formula | C20H22O10 |
| Prediction Swissadme | 0.0 |
| Inchi Key | UQKKDJWFQBNZBJ-PTVYBAHFSA-N |
| Fcsp3 | 0.4 |
| Logs | -3.863 |
| Rotatable Bond Count | 3.0 |
| Logd | 3.198 |
| Compound Name | 2-[[(2R,3S)-2-(3,4-dihydroxyphenyl)-3,5-dihydroxy-3,4-dihydro-2H-chromen-7-yl]oxy]oxane-3,4,5-triol |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 422.121 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 422.121 |
| Hydrogen Bond Acceptor Count | 10.0 |
| Molecular Weight | 422.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 6.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -1.687393200000001 |
| Inchi | InChI=1S/C20H22O10/c21-11-2-1-8(3-13(11)23)19-14(24)6-10-12(22)4-9(5-16(10)30-19)29-20-18(27)17(26)15(25)7-28-20/h1-5,14-15,17-27H,6-7H2/t14-,15?,17?,18?,19+,20?/m0/s1 |
| Smiles | C1[C@@H]([C@H](OC2=CC(=CC(=C21)O)OC3C(C(C(CO3)O)O)O)C4=CC(=C(C=C4)O)O)O |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Betula Platyphylla (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all