(2R,3R)-3,7-dihydroxy-2-(4-hydroxyphenyl)-6-methyl-2,3-dihydrochromen-4-one
PubChem CID: 163042844
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| Topological Polar Surface Area | 87.0 |
|---|---|
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 21.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 390.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Iupac Name | (2R,3R)-3,7-dihydroxy-2-(4-hydroxyphenyl)-6-methyl-2,3-dihydrochromen-4-one |
| Prediction Hob | 1.0 |
| Xlogp | 2.0 |
| Molecular Formula | C16H14O5 |
| Prediction Swissadme | 0.0 |
| Inchi Key | USCBPBYCKSVQTN-JKSUJKDBSA-N |
| Fcsp3 | 0.1875 |
| Logs | -3.093 |
| Rotatable Bond Count | 1.0 |
| Logd | 0.326 |
| Compound Name | (2R,3R)-3,7-dihydroxy-2-(4-hydroxyphenyl)-6-methyl-2,3-dihydrochromen-4-one |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 286.084 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 286.084 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 286.28 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.973511742857143 |
| Inchi | InChI=1S/C16H14O5/c1-8-6-11-13(7-12(8)18)21-16(15(20)14(11)19)9-2-4-10(17)5-3-9/h2-7,15-18,20H,1H3/t15-,16+/m0/s1 |
| Smiles | CC1=CC2=C(C=C1O)O[C@@H]([C@H](C2=O)O)C3=CC=C(C=C3)O |
| Nring | 7.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Teucrium Betonicum (Plant) Rel Props:Source_db:cmaup_ingredients