5-Hydroxy-1-phenyl-7-(3,4-dihydroxy-5-methoxylphenyl)-3-heptanone
PubChem CID: 102048857
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| Compound Synonyms | 5-hydroxy-1-phenyl-7-(3,4-dihydroxy-5-methoxylphenyl)-3-heptanone |
|---|---|
| Topological Polar Surface Area | 87.0 |
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 25.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 394.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 7-(3,4-dihydroxy-5-methoxyphenyl)-5-hydroxy-1-phenylheptan-3-one |
| Nih Violation | False |
| Prediction Hob | 1.0 |
| Xlogp | 2.7 |
| Is Pains | True |
| Molecular Formula | C20H24O5 |
| Prediction Swissadme | 0.0 |
| Inchi Key | TUHQEHSIXLLTOG-UHFFFAOYSA-N |
| Fcsp3 | 0.35 |
| Rotatable Bond Count | 9.0 |
| Compound Name | 5-Hydroxy-1-phenyl-7-(3,4-dihydroxy-5-methoxylphenyl)-3-heptanone |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 344.162 |
| Formal Charge | 0.0 |
| Brenk Violation | True |
| Monoisotopic Mass | 344.162 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 344.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.4564233999999994 |
| Inchi | InChI=1S/C20H24O5/c1-25-19-12-15(11-18(23)20(19)24)8-10-17(22)13-16(21)9-7-14-5-3-2-4-6-14/h2-6,11-12,17,22-24H,7-10,13H2,1H3 |
| Smiles | COC1=CC(=CC(=C1O)O)CCC(CC(=O)CCC2=CC=CC=C2)O |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Alpinia Officinarum (Plant) Rel Props:Source_db:cmaup_ingredients