5,7,4'-Trihydroxy-8-methylflavanone

C16H14O5CAS 916917-28-7286.28 g/mol

Open in Covalent MOL file
HOOHOOOH
EtherKetonePhenol

Properties

Molecular formula
C16H14O5
Molar mass
286.28 g/mol
Exact mass
286.0841 Da
logP
2.82Crippen estimate
Polar surface area
87.0 Ų
H-bond donors / acceptors
3 / 5
Rotatable bonds
1

Hazards

No GHS classification is on file for this compound. That is not evidence that it is harmless.

Search the SDS library

Identifiers

CAS number
916917-28-7
SMILES
CC1=C2C(=C(C=C1O)O)C(=O)CC(O2)C3=CC=C(C=C3)O
InChIKey
GMVYLXBMPRDZDR-UHFFFAOYSA-N
InChI
InChI=1S/C16H14O5/c1-8-11(18)6-12(19)15-13(20)7-14(21-16(8)15)9-2-4-10(17)5-3-9/h2-6,14,17-19H,7H2,1H3
Characterization data

Calculated from the structure, in the form journals print them.

¹H NMR
Predicted ¹H NMR (400 MHz, CDCl₃) δ 7.17 (d, J = 7.7 Hz, 2H), 6.73 (d, J = 7.7 Hz, 2H), 5.83 (s, 1H), 5.77 (t, J = 7.0 Hz, 1H), 5.30 (br s, 1H), 5.30 (br s, 1H), 5.30 (br s, 1H), 3.20 (d, J = 7.0 Hz, 2H), 2.35 (s, 3H).
¹³C NMR
Predicted ¹³C NMR (101 MHz, CDCl₃) δ 200.7, 163.1, 163.0, 154.6, 154.4, 133.4, 128.3, 115.7, 103.2, 102.3, 95.1, 81.8, 45.1, 19.8.
[M + H]+
[M + H]+ Calcd for C16H15O5 287.0914
[M + Na]+
[M + Na]+ Calcd for C16H14NaO5 309.0733
[M − H]−
[M − H]− Calcd for C16H13O5 285.0768
Elemental analysis
Anal. Calcd for C16H14O5: C, 67.13; H, 4.93.

Weigh it out

Type any one amount. The others follow from the molar mass.

Work with 5,7,4'-Trihydroxy-8-methylflavanone

Predict the NMR spectrum1H and 13C shifts with multiplicities Make a solutionWhat to weigh for any molarity and volume Check drug-likenessLipinski, Veber and lead-likeness Isotope patternExact mass and the mass spectrum pattern

Similar compounds

(-)-Farrerol24211-30-169 % similar 8-Prenylnaringenin53846-50-767 % similar Naringenin480-41-163 % similar (+-)-Naringenin67604-48-263 % similar (+-)-Naringenin93602-28-963 % similar Isoxanthohumol70872-29-653 % similar (+)-Pinocembrin480-39-753 % similar Eriodictyol552-58-952 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Same formula

Phenoxyacetic anhydride14316-61-1 (+)-Heraclenin2880-49-1 Sakuranetin2957-21-3 Dibenzyl pyrocarbonate31139-36-3 Brazilin474-07-7 Isosakuranetin480-43-3 Guacetisal55482-89-8 Licochalcone B58749-23-8

Elsewhere

PubChem CAS Common Chemistry NIST WebBook