chempirical

Arctiin

C27H34O11CAS 20362-31-6534.56 g/mol

Open in Covalent MOL file
OOOOOHOHOOHOHOO
AcetalAlcoholEsterEtherLactone

Properties

Molecular formula
C27H34O11
Molar mass
534.56 g/mol
Exact mass
534.2101 Da
Melting point
112 °C
logP
0.47Crippen estimate
Polar surface area
153.4 Ų
H-bond donors / acceptors
4 / 11
Rotatable bonds
10
Stereocentres
R, R, S, R, S, S, Rin SMILES atom order

Identifiers

CAS number
20362-31-6
SMILES
COc1ccc(C[C@H]2COC(=O)[C@@H]2Cc2ccc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c(OC)c2)cc1OC
InChIKey
XOJVHLIYNSOZOO-SWOBOCGESA-N
InChI
InChI=1S/C27H34O11/c1-33-18-6-4-14(10-20(18)34-2)8-16-13-36-26(32)17(16)9-15-5-7-19(21(11-15)35-3)37-27-25(31)24(30)23(29)22(12-28)38-27/h4-7,10-11,16-17,22-25,27-31H,8-9,12-13H2,1-3H3/t16-,17+,22+,23+,24-,25+,27+/m0/s1

Weigh it out

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

Names and synonyms

7 names
  • 2(3H)-Furanone, 4-[(3,4-dimethoxyphenyl)methyl]-3-[[4-(β-D-glucopyranosyloxy)-3-methoxyphenyl]methyl]dihydro-, (3R,4R)-
  • 2(3H)-Furanone, 4-[(3,4-dimethoxyphenyl)methyl]-3-[[4-(β-D-glucopyranosyloxy)-3-methoxyphenyl]methyl]dihydro-, (3R-trans)-
  • (3R,4R)-4-[(3,4-Dimethoxyphenyl)methyl]-3-[[4-(β-D-glucopyranosyloxy)-3-methoxyphenyl]methyl]dihydro-2(3H)-furanone
  • Arctigenin-4-glucoside
  • NSC 315527
  • Arctii
  • Arctin

Work with Arctiin

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

Tracheloside33464-71-063 % similar Arctigenin7770-78-760 % similar Glucovanillin494-08-655 % similar Coniferin531-29-351 % similar Curculigoside A85643-19-248 % similar Scopolin531-44-247 % similar Eleutheroside E39432-56-946 % similar (-)-Syringaresinol diglucoside66791-77-346 % similar

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

Same formula

Phillyrin487-41-2

Elsewhere

PubChem CAS Common Chemistry NIST WebBook Wikipedia