chempirical

Malabaricone B

C21H26O4CAS 63335-24-0342.44 g/mol

Open in Covalent MOL file
OOHHOOH
KetonePhenol

Properties

Molecular formula
C21H26O4
Molar mass
342.44 g/mol
Exact mass
342.1831 Da
Melting point
100–102 °C
logP
4.96Crippen estimate
Polar surface area
77.8 Ų
H-bond donors / acceptors
3 / 4
Rotatable bonds
10

Identifiers

CAS number
63335-24-0
SMILES
O=C(CCCCCCCCc1ccc(O)cc1)c1c(O)cccc1O
InChIKey
KOAPDMKKECXPHX-UHFFFAOYSA-N
InChI
InChI=1S/C21H26O4/c22-17-14-12-16(13-15-17)8-5-3-1-2-4-6-9-18(23)21-19(24)10-7-11-20(21)25/h7,10-15,22,24-25H,1-6,8-9H2

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

Names and synonyms

4 names
  • 1-Nonanone, 1-(2,6-dihydroxyphenyl)-9-(4-hydroxyphenyl)-
  • 1-(2,6-Dihydroxyphenyl)-9-(4-hydroxyphenyl)-1-nonanone
  • NSC 287967
  • NSC 630196

Work with Malabaricone B

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

Malabaricone C63335-25-175 % similar Phloretin60-82-260 % similar 5-Hydroxy-1-tetralone28315-93-747 % similar 4-Hydroxybenzenebutanoic acid7021-11-646 % similar Mg1491243583-85-846 % similar 1-(4-Hydroxyphenyl)-1-heptanone14392-72-445 % similar 2′-Hydroxydihydrochalcone3516-95-844 % similar 1-(4-Hydroxyphenyl)-1-hexanone2589-72-243 % similar

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

Elsewhere

PubChem CAS Common Chemistry NIST WebBook