chempirical

Aloe emodin

C15H10O5CAS 481-72-1270.24 g/mol

Open in Covalent MOL file
OOHOOHOH
AlcoholKetonePhenol

Properties

Molecular formula
C15H10O5
Molar mass
270.24 g/mol
Exact mass
270.0528 Da
Melting point
223.5 °C
logP
1.37Crippen estimate
Polar surface area
94.8 Ų
H-bond donors / acceptors
3 / 5
Rotatable bonds
1

Identifiers

CAS number
481-72-1
SMILES
O=C1c2cccc(O)c2C(=O)c2c(O)cc(CO)cc21
InChIKey
YDQWDHRMZQUTBA-UHFFFAOYSA-N
InChI
InChI=1S/C15H10O5/c16-6-7-4-9-13(11(18)5-7)15(20)12-8(14(9)19)2-1-3-10(12)17/h1-5,16-18H,6H2

Weigh it out

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

Names and synonyms

10 names
  • 9,10-Anthracenedione, 1,8-dihydroxy-3-(hydroxymethyl)-
  • Anthraquinone, 1,8-dihydroxy-3-(hydroxymethyl)-
  • 1,8-Dihydroxy-3-(hydroxymethyl)-9,10-anthracenedione
  • 1,8-Dihydroxy-3-hydroxymethylanthraquinone
  • 3-Hydroxymethylchrysazin
  • Rhabarberone
  • Aloe-emodol
  • 3-Hydroxymethylchrysazine
  • NSC 38628
  • 1,8-Dihydroxy-3-(hydroxymethyl)-9,10-anthraquinone

Work with Aloe emodin

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

1,8-Dihydroxyanthraquinone117-10-266 % similar Chrysophanol481-74-362 % similar Rhein (molecule)478-43-359 % similar Anthrarufin117-12-458 % similar 1-Hydroxyanthraquinone129-43-158 % similar Aloe-emodin 8-O-β-D-glucopyranoside33037-46-657 % similar 2-(Hydroxymethyl)anthraquinone17241-59-751 % similar Obtusifolin477-85-048 % similar

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

Same formula

6,7,4′-Trihydroxyisoflavone17817-31-1 Genistein446-72-0 Lucidin478-08-0 3′,4′,7-Trihydroxyisoflavone485-63-2 Baicalein491-67-8 Emodin518-82-1 Apigenin520-36-5 Galangin548-83-4

Elsewhere

PubChem CAS Common Chemistry NIST WebBook