Aloin

C₂₁H₂₂O₉CAS 8015-61-0418.40 g/mol

Open in Covalent MOL file

Alcohol Ether Ketone Phenol

Properties

Molecular formula: C₂₁H₂₂O₉
Molar mass: 418.40 g/mol
Exact mass: 418.1264 Da
logP: -0.89Crippen estimate
Polar surface area: 167.9 Å²
H-bond donors / acceptors: 7 / 9
Rotatable bonds: 3
Stereocentres: S, R, R, S, Rin SMILES atom order

Hazards

Warning

H302 Harmful if swallowed100% of notifiers

Aggregated from the ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P264, P270, P301+P317, P330, P501

Identifiers

CAS number

8015-61-0

SMILES

C1=CC2=C(C(=C1)O)C(=O)C3=C(C2[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)C=C(C=C3O)CO

InChIKey

AFHJQYHRLPMKHU-CGISPIQUSA-N

InChI

InChI=1S/C21H22O9/c22-6-8-4-10-14(21-20(29)19(28)17(26)13(7-23)30-21)9-2-1-3-11(24)15(9)18(27)16(10)12(25)5-8/h1-5,13-14,17,19-26,28-29H,6-7H2/t13-,14?,17-,19+,20-,21+/m1/s1

Weigh it out

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

Names and synonyms

1 names

Aloins

Work with Aloin

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

Stereoisomers, salts and isotopologues

The same compound in another form: other stereochemistry, a salt or hydrate, the free acid or base, or an isotope-labelled version.

Barbaloin5133-19-7Stereoisomer Barbaloin1415-73-2Stereoisomer Aloin B28371-16-6Stereoisomer

Similar compounds

Sennoside C37271-16-264 % similar Sennoside D37271-17-364 % similar Aloe-emodin 8-O-β-D-glucopyranoside33037-46-656 % similar Sennoside B128-57-454 % similar Sennoside A81-27-654 % similar Aloe emodin481-72-147 % similar Chrysophanol 8-O-β-D-glucopyranoside13241-28-643 % similar Trilobatin4192-90-939 % similar

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

Same formula

Isoliquiritin5041-81-6 Liquiritin551-15-5

Elsewhere

PubChem CAS Common Chemistry NIST WebBook