chempirical

Macelignan

C20H24O4CAS 107534-93-0328.41 g/mol

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AcetalEtherPhenol

Properties

Molecular formula
C20H24O4
Molar mass
328.41 g/mol
Exact mass
328.1675 Da
Melting point
70–72 °C
logP
4.19Crippen estimate
Polar surface area
47.9 Ų
H-bond donors / acceptors
1 / 4
Rotatable bonds
6
Stereocentres
S, Rin SMILES atom order

Hazards

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

Identifiers

CAS number
107534-93-0
SMILES
COc1cc(C[C@H](C)[C@H](C)Cc2ccc3c(c2)OCO3)ccc1O
InChIKey
QDDILOVMGWUNGD-UONOGXRCSA-N
InChI
InChI=1S/C20H24O4/c1-13(8-15-4-6-17(21)19(10-15)22-3)14(2)9-16-5-7-18-20(11-16)24-12-23-18/h4-7,10-11,13-14,21H,8-9,12H2,1-3H3/t13-,14+/m0/s1

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Names and synonyms

6 names
  • Phenol, 4-[(2S,3R)-4-(1,3-benzodioxol-5-yl)-2,3-dimethylbutyl]-2-methoxy-
  • Phenol, 4-[4-(1,3-benzodioxol-5-yl)-2,3-dimethylbutyl]-2-methoxy-, [S-(R*,S*)]-
  • 4-[(2S,3R)-4-(1,3-Benzodioxol-5-yl)-2,3-dimethylbutyl]-2-methoxyphenol
  • Anwulignan
  • (+)-Anwulignan
  • Anwuligan

Work with Macelignan

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

4-[(2R,3S,4R,5R)-5-(1,3-Benzodioxol-5-yl)tetrahydro-3,4-dimethyl-2-furanyl]-2-methoxyphenol78919-28-558 % similar Secoisolariciresinol29388-59-857 % similar Vanillyl alcohol498-00-056 % similar Nordihydroguaiaretic acid500-38-953 % similar 4-Ethylguaiacol2785-89-952 % similar Homovanillyl alcohol2380-78-150 % similar 4-Propylguaiacol2785-87-750 % similar 3-O-Methyldopa7636-26-249 % similar

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

Same formula

Crocetin27876-94-4 Guaiacin36531-08-5

Elsewhere

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