chempirical

Secoxyloganin

C17H24O11CAS 58822-47-2404.37 g/mol

Open in Covalent MOL file
OOOHOHOHHOOOOOHO
AcetalAlcoholAlkeneCarboxylic acidEsterEther

Properties

Molecular formula
C17H24O11
Molar mass
404.37 g/mol
Exact mass
404.1319 Da
logP
-1.89Crippen estimate
Polar surface area
172.2 Ų
H-bond donors / acceptors
5 / 10
Rotatable bonds
7
Stereocentres
R, S, S, R, S, S, R, Sin SMILES atom order

Identifiers

CAS number
58822-47-2
SMILES
C=C[C@H]1[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)OC=C(C(=O)OC)[C@H]1CC(=O)O
InChIKey
MQLSOVRLZHTATK-PEYNGXJCSA-N
InChI
InChI=1S/C17H24O11/c1-3-7-8(4-11(19)20)9(15(24)25-2)6-26-16(7)28-17-14(23)13(22)12(21)10(5-18)27-17/h3,6-8,10,12-14,16-18,21-23H,1,4-5H2,2H3,(H,19,20)/t7-,8+,10-,12-,13+,14-,16+,17+/m1/s1

Weigh it out

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

Names and synonyms

4 names
  • 2H-Pyran-4-acetic acid, 3-ethenyl-2-(β-D-glucopyranosyloxy)-3,4-dihydro-5-(methoxycarbonyl)-, (2S,3R,4S)-
  • 2H-Pyran-4-acetic acid, 3-ethenyl-2-(β-D-glucopyranosyloxy)-3,4-dihydro-5-(methoxycarbonyl)-, [2S-(2α,3β,4β)]-
  • (2S,3R,4S)-3-Ethenyl-2-(β-D-glucopyranosyloxy)-3,4-dihydro-5-(methoxycarbonyl)-2H-pyran-4-acetic acid
  • Secologanoside 11-methyl ester

Work with Secoxyloganin

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

(-)-Sweroside14215-86-266 % similar Cornuside131189-57-662 % similar Geniposide24512-63-860 % similar Verbenalin548-37-859 % similar Loganin18524-94-258 % similar Morroniside25406-64-858 % similar Genipin gentiobioside29307-60-655 % similar Gentiopicroside20831-76-950 % similar

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

Same formula

Gardenoside24512-62-7 Feretoside27530-67-2

Elsewhere

PubChem CAS Common Chemistry NIST WebBook