chempirical

Hamamelitannin

C20H20O14CAS 469-32-9484.37 g/mol

Open in Covalent MOL file
OHOOOOHOHOHOHOHOOHOHOOH
AlcoholAldehydeEsterPhenol

Properties

Molecular formula
C20H20O14
Molar mass
484.37 g/mol
Exact mass
484.0853 Da
Melting point
217–223 °C (decomposes)
logP
-1.41Crippen estimate
Polar surface area
251.7 Ų
H-bond donors / acceptors
9 / 14
Rotatable bonds
9
Stereocentres
R, R, Rin SMILES atom order

Identifiers

CAS number
469-32-9
SMILES
O=C[C@@](O)(COC(=O)c1cc(O)c(O)c(O)c1)[C@H](O)[C@H](O)COC(=O)c1cc(O)c(O)c(O)c1
InChIKey
STINYPFJROKCKD-WIBUTAKZSA-N
InChI
InChI=1S/C20H20O14/c21-6-20(32,7-34-19(31)9-3-12(24)16(28)13(25)4-9)17(29)14(26)5-33-18(30)8-1-10(22)15(27)11(23)2-8/h1-4,6,14,17,22-29,32H,5,7H2/t14-,17-,20-/m1/s1

Weigh it out

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

Names and synonyms

4 names
  • D-Ribose, 2-C-[[(3,4,5-trihydroxybenzoyl)oxy]methyl]-, 5-(3,4,5-trihydroxybenzoate)
  • Ribose, 2-C-(hydroxymethyl)-, 21,5-digallate, D-
  • Gallic acid, 21,5-diester with 2-C-(hydroxymethyl)-D-ribose
  • 2′,5-Di-O-galloyl-D-hamamelose

Work with Hamamelitannin

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

Isobutyl gallate3856-05-149 % similar Propyl gallate121-79-944 % similar Ethyl gallate831-61-843 % similar 1,3,6-Trigalloyl glucose18483-17-543 % similar Penta-O-galloyl-β-D-glucose14937-32-742 % similar Dodecyl gallate1166-52-541 % similar Cetyl gallate5026-65-341 % similar Methyl gallate99-24-138 % similar

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

Elsewhere

PubChem CAS Common Chemistry NIST WebBook