chempirical

Nordihydroguaiaretic acid

C18H22O4CAS 500-38-9302.37 g/mol

Open in Covalent MOL file
OHHOOHOH
Phenol

Properties

Molecular formula
C18H22O4
Molar mass
302.37 g/mol
Exact mass
302.1518 Da
Melting point
185.5 °C
logP
3.57Crippen estimate
Polar surface area
80.9 Ų
H-bond donors / acceptors
4 / 4
Rotatable bonds
5

Identifiers

CAS number
500-38-9
SMILES
CC(Cc1ccc(O)c(O)c1)C(C)Cc1ccc(O)c(O)c1
InChIKey
HCZKYJDFEPMADG-UHFFFAOYSA-N
InChI
InChI=1S/C18H22O4/c1-11(7-13-3-5-15(19)17(21)9-13)12(2)8-14-4-6-16(20)18(22)10-14/h3-6,9-12,19-22H,7-8H2,1-2H3

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Names and synonyms

14 names · show all
  • 1,2-Benzenediol, 4,4′-(2,3-dimethyl-1,4-butanediyl)bis-
  • Pyrocatechol, 4,4′-(2,3-dimethyltetramethylene)di-
  • 4,4′-(2,3-Dimethyl-1,4-butanediyl)bis[1,2-benzenediol]
  • Butane, 1,4-bis(3,4-dihydroxyphenyl)-2,3-dimethyl-
  • Dihydronorguaiaretic acid
  • β,γ-Dimethyl-α,δ-bis(3,4-dihydroxyphenyl)butane
  • 4,4′-(2,3-Dimethyltetramethylene)dipyrocatechol
  • Dinorguaiaretic acid, dihydro-
  • NDGA
  • Norguaiaretic acid, dihydro-
  • 4,4′-(2,3-Dimethyl-1,4-butanediyl)bis(pyrocatechol)
  • 1,4-Bis(3,4-dihydroxyphenyl)-2,3-dimethylbutane
  • NSC 4291
  • 4-[4-(3,4-Dihydroxyphenyl)-2,3-dimethylbutyl]benzene-1,2-diol

Work with Nordihydroguaiaretic acid

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

3,4-Dihydroxybenzyl alcohol3897-89-057 % similar 4-Ethyl-1,2-benzenediol1124-39-655 % similar Macelignan107534-93-053 % similar Salvianic acid A76822-21-449 % similar Hydroxytyrosol10597-60-148 % similar D-Dopa5796-17-847 % similar Dopa59-92-747 % similar Dl-dopa63-84-347 % similar

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

Elsewhere

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