1,2-O-(1-Methylethylidene)-4-c-[(phenylmethoxy)methyl]-3-o-(phenylmethyl)--l-lyxofuranose
Properties
- Molecular formula
- C23H28O6
- Molar mass
- 400.47 g/mol
- Exact mass
- 400.1886 Da
- logP
- 3.03Crippen estimate
- Polar surface area
- 66.4 Ų
- H-bond donors / acceptors
- 1 / 6
- Rotatable bonds
- 8
- Stereocentres
- R, S, R, Rin SMILES atom order
Hazards
No GHS classification is on file for this compound. That is not evidence that it is harmless.
Identifiers
CAS number
153186-10-8SMILES
CC1(O[C@@H]2[C@@H]([C@@](O[C@@H]2O1)(CO)COCC3=CC=CC=C3)OCC4=CC=CC=C4)CInChIKey
NVBGHWZBQWKVNK-BESBDSHLSA-NInChI
InChI=1S/C23H28O6/c1-22(2)27-19-20(26-14-18-11-7-4-8-12-18)23(15-24,29-21(19)28-22)16-25-13-17-9-5-3-6-10-17/h3-12,19-21,24H,13-16H2,1-2H3/t19-,20+,21+,23-/m1/s1Characterization 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), 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), 6.15 (d, J = 7.0 Hz, 1H), 4.76 (t, J = 7.0 Hz, 1H), 4.54 (s, 2H), 4.54 (s, 2H), 4.23 (d, J = 7.0 Hz, 1H), 3.95 (s, 2H), 3.78 (s, 2H), 2.00 (br s, 1H), 1.52 (s, 6H).¹³C NMR
Predicted ¹³C NMR (101 MHz, CDCl₃) δ 140.8, 140.8, 128.5, 128.5, 127.5, 127.5, 126.9, 126.9, 121.8, 119.2, 94.0, 91.1, 89.8, 73.0, 70.8, 70.7, 61.6, 28.9.[M + H]+
[M + H]+ Calcd for C23H29O6 401.1959[M + Na]+
[M + Na]+ Calcd for C23H28NaO6 423.1778[M − H]−
[M − H]− Calcd for C23H27O6 399.1813Elemental analysis
Anal. Calcd for C23H28O6: C, 68.98; H, 7.05.Weigh it out
Type any one amount. The others follow from the molar mass.
Names and synonyms
1 name
- 1,2-O-(1-Methylethylidene)-4-C-[(phenylmethoxy)methyl]-3-O-(phenylmethyl)-L-lyxofuranose
Work with 1,2-O-(1-Methylethylidene)-4-c-[(phenylmethoxy)methyl]-3-o-(phenylmethyl)--l-lyxofuranose
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Tanimoto similarity of circular fingerprints over the whole catalogue.