chempirical

3′,6-Disinapoylsucrose

C34H42O19CAS 139891-98-8754.69 g/mol

Open in Covalent MOL file
OOOOOOHOHOHOOOOOHOOHOHHOOHO
AcetalAlcoholAlkeneEsterEtherPhenol

Properties

Molecular formula
C34H42O19
Molar mass
754.69 g/mol
Exact mass
754.2320 Da
Melting point
129–130 °C
logP
-1.42Crippen estimate
Polar surface area
279.1 Ų
H-bond donors / acceptors
8 / 19
Rotatable bonds
15
Stereocentres
R, R, S, R, R, S, R, S, Sin SMILES atom order
Double bonds
E, EE/Z, in SMILES order

Identifiers

CAS number
139891-98-8
SMILES
COc1cc(/C=C/C(=O)OC[C@H]2O[C@H](O[C@]3(CO)O[C@H](CO)[C@@H](O)[C@@H]3OC(=O)/C=C/c3cc(OC)c(O)c(OC)c3)[C@H](O)[C@@H](O)[C@@H]2O)cc(OC)c1O
InChIKey
FHIJMQWMMZEFBL-OPSYHMPNSA-N
InChI
InChI=1S/C34H42O19/c1-45-18-9-16(10-19(46-2)26(18)39)5-7-24(37)49-14-23-28(41)30(43)31(44)33(50-23)53-34(15-36)32(29(42)22(13-35)52-34)51-25(38)8-6-17-11-20(47-3)27(40)21(12-17)48-4/h5-12,22-23,28-33,35-36,39-44H,13-15H2,1-4H3/b7-5+,8-6+/t22-,23-,28-,29-,30+,31-,32+,33-,34+/m1/s1

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

Names and synonyms

6 names
  • α-D-Glucopyranoside, 3-O-[(2E)-3-(4-hydroxy-3,5-dimethoxyphenyl)-1-oxo-2-propen-1-yl]-β-D-fructofuranosyl, 6-[(2E)-3-(4-hydroxy-3,5-dimethoxyphenyl)-2-propenoate]
  • α-D-Glucopyranoside, 3-O-[3-(4-hydroxy-3,5-dimethoxyphenyl)-1-oxo-2-propenyl]-β-D-fructofuranosyl, 6-[3-(4-hydroxy-3,5-dimethoxyphenyl)-2-propenoate], [1(E),6(E)]-
  • α-D-Glucopyranoside, 3-O-[(2E)-3-(4-hydroxy-3,5-dimethoxyphenyl)-1-oxo-2-propenyl]-β-D-fructofuranosyl, 6-[(2E)-3-(4-hydroxy-3,5-dimethoxyphenyl)-2-propenoate]
  • β-D-(3-O-Sinapoyl)-fructofuranosyl-(2→1)-α-D-[6-O-sinapoyl]-glucopyranoside
  • 3,6′-Disinapoylsucrose ester
  • (3-O-Sinapoyl)-β-D-fructofuranosyl-(2→1)-(6-O-sinapoyl)-α-D-glucopyranoside

Work with 3′,6-Disinapoylsucrose

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

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Tanimoto similarity of circular fingerprints over the whole catalogue. All similar compounds

Elsewhere

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