Rubiadin 1-methyl ether

C₁₆H₁₂O₄CAS 7460-43-7268.27 g/mol

Open in Covalent MOL file

Ether Ketone Phenol

Properties

Molecular formula: C₁₆H₁₂O₄
Molar mass: 268.27 g/mol
Exact mass: 268.0736 Da
Melting point: 291 °C
logP: 2.48Crippen estimate
Polar surface area: 63.6 Å²
H-bond donors / acceptors: 1 / 4
Rotatable bonds: 1

Hazards

Warning

H302 Harmful if swallowed100% of notifiers
H351 Suspected of causing cancer100% of notifiers

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

Precautionary statements

P203, P264, P270, P280, P301+P317, P318, P330, P405, P501

Identifiers

CAS number

7460-43-7

SMILES

COc1c(C)c(O)cc2c1C(=O)c1ccccc1C2=O

InChIKey

NTBUBTCXACOEEC-UHFFFAOYSA-N

InChI

InChI=1S/C16H12O4/c1-8-12(17)7-11-13(16(8)20-2)15(19)10-6-4-3-5-9(10)14(11)18/h3-7,17H,1-2H3

Weigh it out

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

Names and synonyms

5 names

9,10-Anthracenedione, 3-hydroxy-1-methoxy-2-methyl-
Anthraquinone, 3-hydroxy-1-methoxy-2-methyl-
3-Hydroxy-1-methoxy-2-methyl-9,10-anthracenedione
NSC 59063
3-Hydroxy-1-methoxy-2-methylanthraquinone

Work with Rubiadin 1-methyl ether

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

Rubiadin117-02-267 % similar Obtusifolin477-85-055 % similar Aurantioobtusin67979-25-352 % similar Dioxybenzone131-53-349 % similar 1-Hydroxyanthraquinone129-43-148 % similar 1,4-Dihydroxyanthraquinone81-64-148 % similar Lucidin478-08-047 % similar Purpurin anthraquinone81-54-945 % similar

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

Same formula

4,4′-(1,2-Ethenediyl)bis[benzoic acid]100-31-2 4,4'-Stilbenedicarboxylic acid133005-88-6 Formononetin485-72-3 Techtochrysin520-28-5 Isoxepac55453-87-7

Elsewhere

PubChem CAS Common Chemistry NIST WebBook