7-(4-Hydroxyphenyl)-5-methoxy-1-phenylheptan-3-one
PubChem CID: 5319455
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| Compound Synonyms | 100667-53-6, 7-(4-hydroxyphenyl)-5-methoxy-1-phenylheptan-3-one, 5-Methoxy-7-(4-hydroxyphenyl)-1-phenyl-3-heptanone, 3-Heptanone, 7-(4-hydroxyphenyl)-5-methoxy-1-phenyl-, 7-(4-Hydroxyphenyl)-5-methoxy-1-phenyl-3-heptanone, CHEBI:175000, DTXSID701227642, AKOS040763417, F92727, 5-methoxy-7-(4-hydroxyphenyl)-1-phenyl-heptan-3-one |
|---|---|
| Topological Polar Surface Area | 46.5 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 23.0 |
| Description | Constituent of Alpinia officinarum (lesser galangal). 5-Methoxy-7-(4-hydroxyphenyl)-1-phenyl-3-heptanone is found in herbs and spices. |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 328.0 |
| Database Name | cmaup_ingredients;fooddb_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 7-(4-hydroxyphenyl)-5-methoxy-1-phenylheptan-3-one |
| Prediction Hob | 1.0 |
| Class | Diarylheptanoids |
| Xlogp | 3.6 |
| Superclass | Phenylpropanoids and polyketides |
| Subclass | Linear diarylheptanoids |
| Molecular Formula | C20H24O3 |
| Prediction Swissadme | 0.0 |
| Inchi Key | XXVCRBHITJEJAY-UHFFFAOYSA-N |
| Fcsp3 | 0.35 |
| Logs | -3.354 |
| Rotatable Bond Count | 9.0 |
| Logd | 3.003 |
| Synonyms | 5-Methoxy-7-(4-hydroxyphenyl)-1-phenyl-3-heptanone, 7-(4-Hydroxyphenyl)-5-methoxy-1-phenyl-3-heptanone |
| Substituent Name | Linear 1,7-diphenylheptane skeleton, Phenol, Benzenoid, Beta-ketoaldehyde, Monocyclic benzene moiety, Ketone, Ether, Dialkyl ether, Hydrocarbon derivative, Organooxygen compound, Carbonyl group, Aromatic homomonocyclic compound |
| Compound Name | 7-(4-Hydroxyphenyl)-5-methoxy-1-phenylheptan-3-one |
| Kingdom | Organic compounds |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 312.173 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 312.173 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 312.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.8685227565217386 |
| Inchi | InChI=1S/C20H24O3/c1-23-20(14-10-17-7-11-18(21)12-8-17)15-19(22)13-9-16-5-3-2-4-6-16/h2-8,11-12,20-21H,9-10,13-15H2,1H3 |
| Smiles | COC(CCC1=CC=C(C=C1)O)CC(=O)CCC2=CC=CC=C2 |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Alpinia Officinarum (Plant) Rel Props:Source_db:cmaup_ingredients