chempirical

Apiopaeonoside

C20H28O12CAS 100291-86-9460.43 g/mol

Open in Covalent MOL file
OOOOOOOHOHHOOHHOHO
AcetalAlcoholEtherKetone

Properties

Molecular formula
C20H28O12
Molar mass
460.43 g/mol
Exact mass
460.1581 Da
logP
-2.46Crippen estimate
Polar surface area
184.6 Ų
H-bond donors / acceptors
6 / 12
Rotatable bonds
8

Hazards

No GHS classification is on file for this compound. That is not evidence that it is harmless. Search the SDS library

Identifiers

CAS number
100291-86-9
SMILES
CC(=O)C1=C(C=C(C=C1)OC)OC2C(C(C(C(O2)COC3C(C(CO3)(CO)O)O)O)O)O
InChIKey
IRLNKOAURQPXIQ-UHFFFAOYSA-N
InChI
InChI=1S/C20H28O12/c1-9(22)11-4-3-10(28-2)5-12(11)31-18-16(25)15(24)14(23)13(32-18)6-29-19-17(26)20(27,7-21)8-30-19/h3-5,13-19,21,23-27H,6-8H2,1-2H3

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Names and synonyms

1 names
  • 2-Acetyl-5-methoxyphenyl 6-O-(3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl)hexopyranoside

Work with Apiopaeonoside

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

Liquiritin apioside74639-14-846 % similar Isoliquiritin apioside120926-46-742 % similar 2′,4′-Dimethoxyacetophenone829-20-942 % similar Picein530-14-341 % similar Didymin14259-47-340 % similar Forsythoside B81525-13-539 % similar Phillyrin487-41-238 % similar Mirificin103654-50-838 % similar

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

Same formula

Paeonolide72520-92-4

Elsewhere

PubChem CAS Common Chemistry NIST WebBook