chempirical

Paeonolide

C20H28O12CAS 72520-92-4460.43 g/mol

Open in Covalent MOL file
OOOOOOHOHOOHHOOHOH
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
7
Stereocentres
S, R, S, S, S, R, S, S, Rin SMILES atom order

Identifiers

CAS number
72520-92-4
SMILES
COc1ccc(C(C)=O)c(O[C@@H]2O[C@H](CO[C@@H]3OC[C@H](O)[C@H](O)[C@H]3O)[C@@H](O)[C@H](O)[C@H]2O)c1
InChIKey
IDZZECHGWAZTIB-NYBIBFQCSA-N
InChI
InChI=1S/C20H28O12/c1-8(21)10-4-3-9(28-2)5-12(10)31-20-18(27)16(25)15(24)13(32-20)7-30-19-17(26)14(23)11(22)6-29-19/h3-5,11,13-20,22-27H,6-7H2,1-2H3/t11-,13+,14-,15+,16-,17+,18+,19-,20+/m0/s1

Weigh it out

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

Names and synonyms

3 names
  • Ethanone, 1-[2-[(6-O-α-L-arabinopyranosyl-β-D-glucopyranosyl)oxy]-4-methoxyphenyl]-
  • Glucopyranoside, 2-acetyl-5-methoxyphenyl O-α-L-arabinosyl-, β-D-
  • 1-[2-[(6-O-α-L-Arabinopyranosyl-β-D-glucopyranosyl)oxy]-4-methoxyphenyl]ethanone

Work with Paeonolide

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

2′,4′-Dimethoxyacetophenone829-20-949 % similar Picein530-14-345 % similar Didymin14259-47-345 % similar Methylarbutin6032-32-242 % similar Phillyrin487-41-242 % similar Eleutheroside E39432-56-941 % similar (-)-Syringaresinol diglucoside66791-77-341 % similar 2′,5′-Dimethoxyacetophenone1201-38-341 % similar

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

Same formula

Apiopaeonoside100291-86-9

Elsewhere

PubChem CAS Common Chemistry NIST WebBook