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

Hazards

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

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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

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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 Tectorigenin 7-O-xylosylglucoside231288-19-046 % similar Picein530-14-345 % similar Didymin14259-47-345 % similar 4-Methoxyphenyl beta-D-galactopyranoside3150-20-742 % similar 4-Methoxyphenylglucoside6032-32-242 % similar Phillyrin487-41-242 % similar Eleutheroside E39432-56-941 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Same formula

Apiopaeonoside100291-86-9

Elsewhere

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