Cas no 915234-89-8 (2-O-decanoyl-3-O-isobutyryl-3'-O-2-methylbutanoylsucrose)

2-O-decanoyl-3-O-isobutyryl-3'-O-2-methylbutanoylsucrose structure
915234-89-8 structure
Product Name:2-O-decanoyl-3-O-isobutyryl-3'-O-2-methylbutanoylsucrose
CAS No:915234-89-8
MF:C31H54O14
MW:650.752071857452
CID:2024122
Update Time:2025-03-10

2-O-decanoyl-3-O-isobutyryl-3'-O-2-methylbutanoylsucrose Chemical and Physical Properties

Names and Identifiers

    • 2-O-decanoyl-3-O-isobutyryl-3'-O-2-methylbutanoylsucrose
    • nicandrose E
    • (+)-Nicandrose E
    • α-D-Glucopyranoside, 3-O-(2-methyl-1-oxobutyl)-β-D-fructofuranosyl, 2-decanoate 3-(2-methylpropanoate)
    • Inchi: 1S/C31H54O14/c1-6-8-9-10-11-12-13-14-22(35)41-26-25(42-28(38)18(3)4)23(36)20(15-32)40-30(26)45-31(17-34)27(24(37)21(16-33)44-31)43-29(39)19(5)7-2/h18-21,23-27,30,32-34,36-37H,6-17H2,1-5H3
    • InChI Key: JBOQGWGVWAGTCW-UHFFFAOYSA-N
    • SMILES: CCCCCCCCCC(OC1C(OC(C(C)C)=O)C(O)C(CO)OC1OC1(C(OC(C(CC)C)=O)C(O)C(CO)O1)CO)=O

Computed Properties

  • Hydrogen Bond Donor Count: 5
  • Hydrogen Bond Acceptor Count: 14
  • Heavy Atom Count: 45
  • XLogP3: 3.124

Experimental Properties

  • Density: 1.260±0.10 g/cm3(Temp: 25 °C; Press: 760 Torr)(predicted)
  • Boiling Point: 749.826±60.00 °C(Press: 760.00 Torr)(predicted)
  • pka: 12.203±0.70(predicted)
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