Methylophiopogonone A

C₁₉H₁₆O₆CAS 74805-90-6340.33 g/mol

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Acetal Ether Phenol

Properties

Molecular formula: C₁₉H₁₆O₆
Molar mass: 340.33 g/mol
Exact mass: 340.0947 Da
logP: 3.14Crippen estimate
Polar surface area: 89.1 Å²
H-bond donors / acceptors: 2 / 6
Rotatable bonds: 2

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

74805-90-6

SMILES

CC1=C(C(=C2C(=C1O)C(=O)C(=CO2)CC3=CC4=C(C=C3)OCO4)C)O

InChIKey

AUTZLTCWRDPAPV-UHFFFAOYSA-N

InChI

InChI=1S/C19H16O6/c1-9-16(20)10(2)19-15(17(9)21)18(22)12(7-23-19)5-11-3-4-13-14(6-11)25-8-24-13/h3-4,6-7,20-21H,5,8H2,1-2H3

Characterization data

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

¹H NMR

Predicted ¹H NMR (400 MHz, CDCl₃) δ 6.98 (s, 1H), 6.73 (m, J = 7.7 Hz, 1H), 6.69 (m, J = 7.7, 1.6 Hz, 1H), 6.65 (d, J = 1.6 Hz, 1H), 6.57 (s, 2H), 5.30 (br s, 1H), 5.30 (br s, 1H), 3.40 (s, 2H), 2.35 (s, 3H), 2.35 (s, 3H).

¹³C NMR

Predicted ¹³C NMR (101 MHz, CDCl₃) δ 190.8, 163.0, 157.9, 154.6, 146.6, 145.3, 142.6, 137.4, 121.1, 114.9, 114.4, 109.8, 108.0, 107.1, 107.1, 106.8, 39.3, 19.8, 19.8.

[M + H]+

[M + H]+ Calcd for C19H17O6 341.1020

[M + Na]+

[M + Na]+ Calcd for C19H16NaO6 363.0839

[M − H]−

[M − H]− Calcd for C19H15O6 339.0874

Elemental analysis

Anal. Calcd for C19H16O6: C, 67.06; H, 4.74.