(3E,5E)-6-[(2S,3S)-2-(3,4-dihydroxyphenyl)-3-(hydroxymethyl)-2,3-dihydro-1,4-benzodioxin-6-yl]hexa-3,5-dien-2-one
PubChem CID: 73357189
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| Compound Synonyms | CHEMBL2442726 |
|---|---|
| Topological Polar Surface Area | 96.2 |
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 27.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 559.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Iupac Name | (3E,5E)-6-[(2S,3S)-2-(3,4-dihydroxyphenyl)-3-(hydroxymethyl)-2,3-dihydro-1,4-benzodioxin-6-yl]hexa-3,5-dien-2-one |
| Prediction Hob | 1.0 |
| Xlogp | 2.6 |
| Molecular Formula | C21H20O6 |
| Prediction Swissadme | 0.0 |
| Inchi Key | RCKPFEXECYJLFV-QHHALNGVSA-N |
| Fcsp3 | 0.1904761904761904 |
| Logs | -2.384 |
| Rotatable Bond Count | 5.0 |
| Logd | 1.717 |
| Compound Name | (3E,5E)-6-[(2S,3S)-2-(3,4-dihydroxyphenyl)-3-(hydroxymethyl)-2,3-dihydro-1,4-benzodioxin-6-yl]hexa-3,5-dien-2-one |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 368.126 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 368.126 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 368.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 2.0 |
| Esol | -3.7545758888888887 |
| Inchi | InChI=1S/C21H20O6/c1-13(23)4-2-3-5-14-6-9-18-19(10-14)26-20(12-22)21(27-18)15-7-8-16(24)17(25)11-15/h2-11,20-22,24-25H,12H2,1H3/b4-2+,5-3+/t20-,21-/m0/s1 |
| Smiles | CC(=O)/C=C/C=C/C1=CC2=C(C=C1)O[C@H]([C@@H](O2)CO)C3=CC(=C(C=C3)O)O |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 2.0 |
- 1. Outgoing r'ship
FOUND_INto/from Phytolacca Americana (Plant) Rel Props:Source_db:cmaup_ingredients