chempirical

Geniposide

C17H24O10CAS 24512-63-8388.37 g/mol

Open in Covalent MOL file
OOOOOOHOHHOHOOH
AcetalAlcoholAlkeneEsterEther

Properties

Molecular formula
C17H24O10
Molar mass
388.37 g/mol
Exact mass
388.1369 Da
Melting point
163–164 °C
logP
-2.23Crippen estimate
Polar surface area
155.1 Ų
H-bond donors / acceptors
5 / 10
Rotatable bonds
5
Stereocentres
S, S, R, S, S, R, S, Sin SMILES atom order

Identifiers

CAS number
24512-63-8
SMILES
COC(=O)C1=CO[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H]2C(CO)=CC[C@H]12
InChIKey
IBFYXTRXDNAPMM-BVTMAQQCSA-N
InChI
InChI=1S/C17H24O10/c1-24-15(23)9-6-25-16(11-7(4-18)2-3-8(9)11)27-17-14(22)13(21)12(20)10(5-19)26-17/h2,6,8,10-14,16-22H,3-5H2,1H3/t8-,10-,11-,12-,13+,14-,16+,17+/m1/s1

Weigh it out

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

Names and synonyms

3 names
  • Cyclopenta[c]pyran-4-carboxylic acid, 1-(β-D-glucopyranosyloxy)-1,4a,5,7a-tetrahydro-7-(hydroxymethyl)-, methyl ester, (1S,4aS,7aS)-
  • Cyclopenta[c]pyran-4-carboxylic acid, 1-(β-D-glucopyranosyloxy)-1,4a,5,7a-tetrahydro-7-(hydroxymethyl)-, methyl ester, [1S-(1α,4aα,7aα)]-
  • Methyl (1S,4aS,7aS)-1-(β-D-glucopyranoside)-7-hydroxymethyl-1,4a,5,7a-tetrahydrocydopenta[c]pyran-4-carboxylate

Work with Geniposide

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

Genipin gentiobioside29307-60-689 % similar Geniposidic acid27741-01-174 % similar Feretoside27530-67-272 % similar Loganin18524-94-263 % similar Morroniside25406-64-863 % similar Genipin6902-77-861 % similar Secoxyloganin58822-47-260 % similar Gardenoside24512-62-757 % similar

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

Same formula

Verbenalin548-37-8

Elsewhere

PubChem CAS Common Chemistry NIST WebBook Wikipedia