4',7-Di-O-methylnaringenin

C₁₇H₁₆O₅CAS 29424-96-2300.31 g/mol

Open in Covalent MOL file

Ether Ketone Phenol

Properties

Molecular formula: C₁₇H₁₆O₅
Molar mass: 300.31 g/mol
Exact mass: 300.0998 Da
logP: 3.12Crippen estimate
Polar surface area: 65.0 Å²
H-bond donors / acceptors: 1 / 5
Rotatable bonds: 3
Stereocentres: Sin SMILES atom order

Hazards

Warning

H302 Harmful if swallowed100% of notifiers

Aggregated from 39 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P264, P270, P301+P317, P330, P501

Identifiers

CAS number

29424-96-2

SMILES

COC1=CC=C(C=C1)[C@@H]2CC(=O)C3=C(C=C(C=C3O2)OC)O

InChIKey

CKEXCBVNKRHAMX-HNNXBMFYSA-N

InChI

InChI=1S/C17H16O5/c1-20-11-5-3-10(4-6-11)15-9-14(19)17-13(18)7-12(21-2)8-16(17)22-15/h3-8,15,18H,9H2,1-2H3/t15-/m0/s1

Characterization data

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

¹H NMR

Predicted ¹H NMR (400 MHz, CDCl₃) δ 7.20 (d, J = 7.7 Hz, 2H), 6.81 (d, J = 7.7 Hz, 2H), 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), 3.80 (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, 158.9, 157.1, 133.1, 127.9, 114.1, 102.1, 93.6, 92.3, 81.8, 56.0, 56.0, 45.1.

[M + H]+

[M + H]+ Calcd for C17H17O5 301.1071

[M + Na]+

[M + Na]+ Calcd for C17H16NaO5 323.0890

[M − H]−

[M − H]− Calcd for C17H15O5 299.0925

Elemental analysis

Anal. Calcd for C17H16O5: C, 67.99; H, 5.37.

Weigh it out

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

Names and synonyms

1 name

(2S)-5-Hydroxy-7-methoxy-2-(4-methoxyphenyl)-2,3-dihydro-4H-1-benzopyran-4-one

Work with 4',7-Di-O-methylnaringenin

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

Sakuranetin2957-21-387 % similar (-)-Pinostrobin480-37-585 % similar Isosakuranetin480-43-383 % similar Naringenin trimethyl ether38302-15-778 % similar Hesperetin520-33-264 % 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

(-)-Farrerol24211-30-1 Phellopterin2543-94-4

Elsewhere

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