chempirical

Zeylenol

C21H20O7CAS 78804-17-8384.38 g/mol

Open in Covalent MOL file
OOHOOHOOHO
AlcoholAlkeneEster

Properties

Molecular formula
C21H20O7
Molar mass
384.38 g/mol
Exact mass
384.1209 Da
Melting point
131–132 °C
logP
1.09Crippen estimate
Polar surface area
113.3 Ų
H-bond donors / acceptors
3 / 7
Rotatable bonds
5
Stereocentres
R, S, R, Sin SMILES atom order

Identifiers

CAS number
78804-17-8
SMILES
O=C(OC[C@@]1(O)[C@@H](O)C=C[C@@H](OC(=O)c2ccccc2)[C@@H]1O)c1ccccc1
InChIKey
AWCUZBLYCWUTRL-OEMYIYORSA-N
InChI
InChI=1S/C21H20O7/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/h1-12,16-18,22-23,26H,13H2/t16-,17+,18+,21-/m1/s1

Weigh it out

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

Names and synonyms

3 names
  • 5-Cyclohexene-1,2,3,4-tetrol, 2-[(benzoyloxy)methyl]-, 4-benzoate, (1S,2R,3S,4R)-
  • 5-Cyclohexene-1,2,3,4-tetrol, 2-[(benzoyloxy)methyl]-, 4-benzoate, [1S-(1α,2β,3β,4α)]-
  • (-)-Zeylenol

Work with Zeylenol

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

Zeylenone193410-84-362 % similar Pentaerythrityl tetrabenzoate4196-86-545 % similar Neopentyl glycol dibenzoate4196-89-842 % similar Glyceryl tribenzoate614-33-542 % similar Trimethylolpropane tribenzoate54547-34-140 % similar (+)-Dibenzoyltartaric acid17026-42-539 % similar L-Dibenzoyltartaric acid2743-38-639 % 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