chempirical

Loganic acid

C16H24O10CAS 22255-40-9376.36 g/mol

Open in Covalent MOL file
OOOHOHOHHOOOOHHO
AcetalAlcoholAlkeneCarboxylic acidEther

Properties

Molecular formula
C16H24O10
Molar mass
376.36 g/mol
Exact mass
376.1369 Da
logP
-2.24Crippen estimate
Polar surface area
166.1 Ų
H-bond donors / acceptors
6 / 9
Rotatable bonds
4
Stereocentres
R, S, S, S, R, S, S, R, S, Sin SMILES atom order

Identifiers

CAS number
22255-40-9
SMILES
C[C@@H]1[C@H]2[C@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)OC=C(C(=O)O)[C@H]2C[C@@H]1O
InChIKey
JNNGEAWILNVFFD-CDJYTOATSA-N
InChI
InChI=1S/C16H24O10/c1-5-8(18)2-6-7(14(22)23)4-24-15(10(5)6)26-16-13(21)12(20)11(19)9(3-17)25-16/h4-6,8-13,15-21H,2-3H2,1H3,(H,22,23)/t5-,6+,8-,9+,10+,11+,12-,13+,15-,16-/m0/s1

Weigh it out

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

Names and synonyms

5 names
  • Cyclopenta[c]pyran-4-carboxylic acid, 1-(β-D-glucopyranosyloxy)-1,4a,5,6,7,7a-hexahydro-6-hydroxy-7-methyl-, (1S,4aS,6S,7R,7aS)-
  • Cyclopenta[c]pyran-4-carboxylic acid, 1α-(β-D-glucopyranosyloxy)-1,4aα,5,6,7,7aα-hexahydro-6α-hydroxy-7α-methyl-
  • Cyclopenta[c]pyran-4-carboxylic acid, 1-(β-D-glucopyranosyloxy)-1,4a,5,6,7,7a-hexahydro-6-hydroxy-7-methyl-, [1S-(1α,4aα,6α,7α,7aα)]-
  • (1S,4aS,6S,7R,7aS)-1-(β-D-Glucopyranosyloxy)-1,4a,5,6,7,7a-hexahydro-6-hydroxy-7-methylcyclopenta[c]pyran-4-carboxylic acid
  • Loganin acid

Work with Loganic acid

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

Loganin18524-94-276 % similar Geniposidic acid27741-01-160 % similar Morroniside25406-64-855 % similar Monotropein5945-50-651 % similar Verbenalin548-37-849 % similar Geniposide24512-63-846 % similar Secoxyloganin58822-47-245 % similar (-)-Sweroside14215-86-244 % similar

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

Elsewhere

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