Alpinetin

C16H14O4CAS 36052-37-6270.28 g/mol

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EtherKetonePhenol

Properties

Molecular formula
C16H14O4
Molar mass
270.28 g/mol
Exact mass
270.0892 Da
Melting point
223 °C
logP
3.11Crippen estimate
Polar surface area
55.8 Ų
H-bond donors / acceptors
1 / 4
Rotatable bonds
2
Stereocentres
Sin SMILES atom order

Hazards

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

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Identifiers

CAS number
36052-37-6
SMILES
COc1cc(O)cc2c1C(=O)C[C@@H](c1ccccc1)O2
InChIKey
QQQCWVDPMPFUGF-ZDUSSCGKSA-N
InChI
InChI=1S/C16H14O4/c1-19-14-7-11(17)8-15-16(14)12(18)9-13(20-15)10-5-3-2-4-6-10/h2-8,13,17H,9H2,1H3/t13-/m0/s1
Characterization data

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

¹H NMR
Predicted ¹H NMR (400 MHz, CDCl₃) δ 7.29 (m, J = 7.7, 1.6 Hz, 2H), 7.29 (m, J = 7.7 Hz, 2H), 7.29 (m, J = 7.7, 1.6 Hz, 1H), 6.02 (m, J = 1.6 Hz, 1H), 6.02 (m, J = 1.6 Hz, 1H), 5.77 (t, J = 7.0 Hz, 1H), 5.30 (br s, 1H), 3.80 (s, 3H), 3.20 (d, J = 7.0 Hz, 2H).
¹³C NMR
Predicted ¹³C NMR (101 MHz, CDCl₃) δ 200.7, 162.0, 162.0, 161.9, 140.8, 128.5, 127.5, 126.9, 100.8, 93.6, 93.6, 81.8, 56.0, 45.1.
[M + H]+
[M + H]+ Calcd for C16H15O4 271.0965
[M + Na]+
[M + Na]+ Calcd for C16H14NaO4 293.0784
[M − H]−
[M − H]− Calcd for C16H13O4 269.0819
Elemental analysis
Anal. Calcd for C16H14O4: C, 71.10; H, 5.22.

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Names and synonyms

8 names
  • 4H-1-Benzopyran-4-one, 2,3-dihydro-7-hydroxy-5-methoxy-2-phenyl-, (2S)-
  • 4H-1-Benzopyran-4-one, 2,3-dihydro-7-hydroxy-5-methoxy-2-phenyl-, (S)-
  • Flavanone, 7-hydroxy-5-methoxy-
  • (2S)-2,3-Dihydro-7-hydroxy-5-methoxy-2-phenyl-4H-1-benzopyran-4-one
  • 5-Methoxy-7-hydroxyflavanone
  • 5-O-Methylpinocembrin
  • (-)-Alpinetin
  • (S)-7-Hydroxy-5-methoxy-2-phenylchroman-4-one

Work with Alpinetin

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

(+)-Pinocembrin480-39-776 % similar Isosakuranetin480-43-368 % similar Hesperetin520-33-267 % similar Naringenin trimethyl ether38302-15-766 % similar 7-Hydroxyflavanone6515-36-264 % similar Naringenin480-41-163 % similar (+-)-Naringenin67604-48-263 % similar (+-)-Naringenin93602-28-963 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Same formula

4,4′-Dimethoxybenzil1226-42-2 Cardamomin19309-14-9 1-(Phenylmethyl) 2-phenylpropanedioate25774-02-1 3,3'-Dimethoxy-[1,1'-biphenyl]-4,4'-dicarbaldehyde27343-98-2 Medicarpin32383-76-9 4,4'-Diacetoxybiphenyl32604-29-8 Echinatin34221-41-5 (-)-Pinostrobin480-37-5

Elsewhere

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