(-)-Pinostrobin

C16H14O4CAS 480-37-5270.28 g/mol

Open in Covalent MOL file
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EtherKetonePhenol

Properties

Molecular formula
C16H14O4
Molar mass
270.28 g/mol
Exact mass
270.0892 Da
Melting point
110–111 °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

Warning
Irritant (GHS07)

Aggregated from 38 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, P501

Identifiers

CAS number
480-37-5
SMILES
COc1cc(O)c2c(c1)O[C@H](c1ccccc1)CC2=O
InChIKey
ORJDDOBAOGKRJV-AWEZNQCLSA-N
InChI
InChI=1S/C16H14O4/c1-19-11-7-12(17)16-13(18)9-14(20-15(16)8-11)10-5-3-2-4-6-10/h2-8,14,17H,9H2,1H3/t14-/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), 6.09 (d, J = 1.6 Hz, 1H), 6.02 (d, 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, 166.8, 162.0, 157.1, 140.8, 128.5, 127.5, 126.9, 102.1, 93.6, 92.3, 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.

Weigh it out

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

Names and synonyms

13 names · show all
  • 4H-1-Benzopyran-4-one, 2,3-dihydro-5-hydroxy-7-methoxy-2-phenyl-, (2S)-
  • Flavanone, 5-hydroxy-7-methoxy-
  • Pinostrobin
  • 4H-1-Benzopyran-4-one, 2,3-dihydro-5-hydroxy-7-methoxy-2-phenyl-, (S)-
  • (2S)-2,3-Dihydro-5-hydroxy-7-methoxy-2-phenyl-4H-1-benzopyran-4-one
  • Dihydrotectochrysin
  • 5-Hydroxy-7-methoxyflavanone
  • Pinocembrin 7-methyl ether
  • 7-Methylpinocembrin
  • Pinostrombin
  • (-)-2S-Pinocembrin
  • (2S)-Pinostrobin
  • (2S)-5-Hydroxy-7-methoxy-2-phenyl-2,3-dihydrochromen-4-one

Work with (-)-Pinostrobin

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

4',7-Di-O-methylnaringenin29424-96-285 % similar Sakuranetin2957-21-381 % similar (+)-Pinocembrin480-39-771 % similar Isosakuranetin480-43-371 % similar Naringenin trimethyl ether38302-15-769 % similar 6-Methoxyflavanone3034-04-661 % similar Hesperetin520-33-260 % similar Naringenin480-41-159 % 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 Alpinetin36052-37-6

Elsewhere

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