chempirical

4-[(2R,3S,4R,5R)-5-(1,3-Benzodioxol-5-yl)tetrahydro-3,4-dimethyl-2-furanyl]-2-methoxyphenol

C20H22O5CAS 78919-28-5342.39 g/mol

Open in Covalent MOL file
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AcetalEtherPhenol

Properties

Molecular formula
C20H22O5
Molar mass
342.39 g/mol
Exact mass
342.1467 Da
logP
4.21Crippen estimate
Polar surface area
57.1 Ų
H-bond donors / acceptors
1 / 5
Rotatable bonds
3
Stereocentres
R, R, R, Sin SMILES atom order

Identifiers

CAS number
78919-28-5
SMILES
COc1cc([C@@H]2O[C@@H](c3ccc4c(c3)OCO4)[C@H](C)[C@@H]2C)ccc1O
InChIKey
JPDORDSJPIKURD-OCBHBYCGSA-N
InChI
InChI=1S/C20H22O5/c1-11-12(2)20(14-5-7-16-18(9-14)24-10-23-16)25-19(11)13-4-6-15(21)17(8-13)22-3/h4-9,11-12,19-21H,10H2,1-3H3/t11-,12+,19+,20+/m0/s1

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Names and synonyms

5 names
  • Phenol, 4-[(2R,3S,4R,5R)-5-(1,3-benzodioxol-5-yl)tetrahydro-3,4-dimethyl-2-furanyl]-2-methoxy-
  • Chicanin
  • Chicanine
  • (+)-Chicanine
  • (2R,3S,4R,5R)-(+)-Chicanine

Work with 4-[(2R,3S,4R,5R)-5-(1,3-Benzodioxol-5-yl)tetrahydro-3,4-dimethyl-2-furanyl]-2-methoxyphenol

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

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

Same formula

1,1′-(Oxydi-4,1-phenylene)bis[2-hydroxy-2-methyl-1-propanone]71868-15-0

Elsewhere

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