chempirical

Zeylenone

C21H18O7CAS 193410-84-3382.37 g/mol

Open in Covalent MOL file
OOHOOOOHO
AlcoholAlkeneEsterKetone

Properties

Molecular formula
C21H18O7
Molar mass
382.37 g/mol
Exact mass
382.1053 Da
Melting point
150–152 °C
logP
1.30Crippen estimate
Polar surface area
110.1 Ų
H-bond donors / acceptors
2 / 7
Rotatable bonds
5
Stereocentres
S, R, Sin SMILES atom order

Identifiers

CAS number
193410-84-3
SMILES
O=C(OC[C@@]1(O)C(=O)C=C[C@@H](OC(=O)c2ccccc2)[C@@H]1O)c1ccccc1
InChIKey
UUNZIGRBVXAOSR-PLMTUMEDSA-N
InChI
InChI=1S/C21H18O7/c22-17-12-11-16(28-20(25)15-9-5-2-6-10-15)18(23)21(17,26)13-27-19(24)14-7-3-1-4-8-14/h1-12,16,18,23,26H,13H2/t16-,18+,21-/m1/s1

Weigh it out

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

Names and synonyms

5 names
  • 2-Cyclohexen-1-one, 4-(benzoyloxy)-6-[(benzoyloxy)methyl]-5,6-dihydroxy-, (4R,5S,6S)-
  • 2-Cyclohexen-1-one, 4-(benzoyloxy)-6-[(benzoyloxy)methyl]-5,6-dihydroxy-, [4R-(4α,5β,6β)]-
  • (4R,5S,6S)-4-(Benzoyloxy)-6-[(benzoyloxy)methyl]-5,6-dihydroxy-2-cyclohexen-1-one
  • Tonkinenin A
  • (-)-Zeylenone

Work with Zeylenone

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

Zeylenol78804-17-862 % similar Pentaerythrityl tetrabenzoate4196-86-544 % similar Neopentyl glycol dibenzoate4196-89-841 % similar Glyceryl tribenzoate614-33-541 % similar Trimethylolpropane tribenzoate54547-34-140 % similar (+)-Dibenzoyltartaric acid17026-42-538 % similar L-Dibenzoyltartaric acid2743-38-638 % similar 1,3,5-Tri-O-benzoyl-α-D-ribofuranose22224-41-538 % similar

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

Elsewhere

PubChem CAS Common Chemistry NIST WebBook