chempirical

Arctigenin

C21H24O6CAS 7770-78-7372.42 g/mol

Open in Covalent MOL file
OOOOOOH
EsterEtherLactonePhenol

Properties

Molecular formula
C21H24O6
Molar mass
372.42 g/mol
Exact mass
372.1573 Da
Melting point
100–101 °C
logP
2.99Crippen estimate
Polar surface area
74.2 Ų
H-bond donors / acceptors
1 / 6
Rotatable bonds
7
Stereocentres
R, Rin SMILES atom order

Identifiers

CAS number
7770-78-7
SMILES
COc1cc(C[C@H]2C(=O)OC[C@@H]2Cc2ccc(OC)c(OC)c2)ccc1O
InChIKey
NQWVSMVXKMHKTF-JKSUJKDBSA-N
InChI
InChI=1S/C21H24O6/c1-24-18-7-5-13(11-20(18)26-3)8-15-12-27-21(23)16(15)9-14-4-6-17(22)19(10-14)25-2/h4-7,10-11,15-16,22H,8-9,12H2,1-3H3/t15-,16+/m0/s1

Weigh it out

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

Names and synonyms

5 names
  • 2(3H)-Furanone, 4-[(3,4-dimethoxyphenyl)methyl]dihydro-3-[(4-hydroxy-3-methoxyphenyl)methyl]-, (3R,4R)-
  • 2(3H)-Furanone, 4-[(3,4-dimethoxyphenyl)methyl]dihydro-3-[(4-hydroxy-3-methoxyphenyl)methyl]-, (3R-trans)-
  • (3R,4R)-4-[(3,4-Dimethoxyphenyl)methyl]dihydro-3-[(4-hydroxy-3-methoxyphenyl)methyl]-2(3H)-furanone
  • (-)-Arctigenin
  • Arctidine

Work with Arctigenin

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

Arctiin20362-31-660 % similar Secoisolariciresinol29388-59-855 % similar 3-O-Methyldopa7636-26-251 % similar Phyllanthin10351-88-949 % similar Guaiacylacetone2503-46-048 % similar Homovanillic acid306-08-148 % similar Macelignan107534-93-047 % similar Dihydroferulic acid1135-23-546 % similar

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

Same formula

Tetrahydrocurcumin36062-04-1

Elsewhere

PubChem CAS Common Chemistry NIST WebBook Wikipedia