chempirical

(3R,4R)-3,4-Di-O-benzyl-1,5-hexadiene-3,4-diol

C20H22O2CAS 112571-38-7294.39 g/mol

Open in Covalent MOL file
OO
AlkeneEther

Properties

Molecular formula
C20H22O2
Molar mass
294.39 g/mol
Exact mass
294.1620 Da
logP
4.53Crippen estimate
Polar surface area
18.5 Ų
H-bond donors / acceptors
0 / 2
Rotatable bonds
9
Stereocentres
R, Rin SMILES atom order

Identifiers

CAS number
112571-38-7
SMILES
C=C[C@H]([C@@H](C=C)OCC1=CC=CC=C1)OCC2=CC=CC=C2
InChIKey
SIDNFRGHUJGCFX-WOJBJXKFSA-N
InChI
InChI=1S/C20H22O2/c1-3-19(21-15-17-11-7-5-8-12-17)20(4-2)22-16-18-13-9-6-10-14-18/h3-14,19-20H,1-2,15-16H2/t19-,20-/m1/s1

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Work with (3R,4R)-3,4-Di-O-benzyl-1,5-hexadiene-3,4-diol

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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