Forsythoside E

C₂₀H₃₀O₁₂CAS 93675-88-8462.45 g/mol

Open in Covalent MOL file

Acetal Alcohol Ether Phenol

Properties

Molecular formula: C₂₀H₃₀O₁₂
Molar mass: 462.45 g/mol
Exact mass: 462.1737 Da
logP: -2.69Crippen estimate
Polar surface area: 198.8 Å²
H-bond donors / acceptors: 8 / 12
Rotatable bonds: 7
Stereocentres: S, R, R, R, R, R, S, S, R, Rin 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

93675-88-8

SMILES

C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)OCCC3=CC(=C(C=C3)O)O)O)O)O)O)O)O

InChIKey

QIMGUQIHCNDUKU-OJJLXHDHSA-N

InChI

InChI=1S/C20H30O12/c1-8-13(23)15(25)17(27)20(31-8)30-7-12-14(24)16(26)18(28)19(32-12)29-5-4-9-2-3-10(21)11(22)6-9/h2-3,6,8,12-28H,4-5,7H2,1H3/t8-,12+,13-,14+,15+,16-,17+,18+,19+,20+/m0/s1

Characterization data

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

¹H NMR

Predicted ¹H NMR (400 MHz, CDCl₃) δ 6.65 (m, J = 7.7, 1.6 Hz, 1H), 6.62 (m, J = 7.7 Hz, 1H), 6.54 (d, J = 1.6 Hz, 1H), 6.04 (d, J = 7.0 Hz, 1H), 6.04 (d, J = 7.0 Hz, 1H), 5.30 (br s, 1H), 5.30 (br s, 1H), 4.74 (m, J = 7.0 Hz, 1H), 4.74 (m, J = 7.0 Hz, 1H), 4.72 (m, J = 7.0 Hz, 1H), 4.72 (m, J = 7.0 Hz, 1H), 4.41 (t, J = 7.0 Hz, 1H), 4.41 (m, J = 7.0 Hz, 1H), 4.32 (m, J = 7.0 Hz, 1H), 3.99 (quint, J = 7.0 Hz, 1H), 3.80 (t, J = 7.0 Hz, 2H), 3.78 (d, J = 7.0 Hz, 2H), 2.96 (t, J = 7.0 Hz, 2H), 2.00 (br s, 1H), 2.00 (br s, 1H), 2.00 (br s, 1H), 2.00 (br s, 1H), 2.00 (br s, 1H), 2.00 (br s, 1H), 1.19 (d, J = 7.0 Hz, 3H).

¹³C NMR

Predicted ¹³C NMR (101 MHz, CDCl₃) δ 142.4, 139.7, 138.1, 123.7, 123.7, 121.8, 116.9, 116.4, 82.7, 81.1, 79.1, 78.1, 78.1, 77.7, 77.6, 77.6, 72.3, 69.7, 36.8, 14.9.

[M + H]+

[M + H]+ Calcd for C20H31O12 463.1810

[M + Na]+

[M + Na]+ Calcd for C20H30NaO12 485.1629

[M − H]−

[M − H]− Calcd for C20H29O12 461.1664

Elemental analysis

Anal. Calcd for C20H30O12: C, 51.95; H, 6.54.