Kushenol A

C₂₅H₂₈O₅CAS 99217-63-7408.49 g/mol

Open in Covalent MOL file

Alkene Ether Ketone Phenol

Properties

Molecular formula: C₂₅H₂₈O₅
Molar mass: 408.49 g/mol
Exact mass: 408.1937 Da
Melting point: 175–178 °C
logP: 5.60Crippen estimate
Polar surface area: 87.0 Å²
H-bond donors / acceptors: 3 / 5
Rotatable bonds: 6
Stereocentres: R, Sin SMILES atom order

Identifiers

CAS number

99217-63-7

SMILES

C=C(C)[C@H](CC=C(C)C)Cc1c(O)cc(O)c2c1O[C@H](c1ccccc1O)CC2=O

InChIKey

OGBMVWVBHWHRGD-MWTRTKDXSA-N

InChI

InChI=1S/C25H28O5/c1-14(2)9-10-16(15(3)4)11-18-20(27)12-21(28)24-22(29)13-23(30-25(18)24)17-7-5-6-8-19(17)26/h5-9,12,16,23,26-28H,3,10-11,13H2,1-2,4H3/t16-,23+/m1/s1

Weigh it out

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

Names and synonyms

6 names

4H-1-Benzopyran-4-one, 2,3-dihydro-5,7-dihydroxy-2-(2-hydroxyphenyl)-8-[(2R)-5-methyl-2-(1-methylethenyl)-4-hexen-1-yl]-, (2S)-
4H-1-Benzopyran-4-one, 2,3-dihydro-5,7-dihydroxy-2-(2-hydroxyphenyl)-8-[5-methyl-2-(1-methylethenyl)-4-hexenyl]-, [S-(R*,S*)]-
4H-1-Benzopyran-4-one, 2,3-dihydro-5,7-dihydroxy-2-(2-hydroxyphenyl)-8-[(2R)-5-methyl-2-(1-methylethenyl)-4-hexenyl]-, (2S)-
(2S)-2,3-Dihydro-5,7-dihydroxy-2-(2-hydroxyphenyl)-8-[(2R)-5-methyl-2-(1-methylethenyl)-4-hexen-1-yl]-4H-1-benzopyran-4-one
(-)-Kushenol A
Leachianone E

Work with Kushenol A

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

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

Elsewhere

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