chempirical

Obtusin

C18H16O7CAS 70588-05-5344.32 g/mol

Open in Covalent MOL file
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EtherKetonePhenol

Properties

Molecular formula
C18H16O7
Molar mass
344.32 g/mol
Exact mass
344.0896 Da
Melting point
244.5–246 °C
logP
2.21Crippen estimate
Polar surface area
102.3 Ų
H-bond donors / acceptors
2 / 7
Rotatable bonds
3

Hazards

No GHS classification is on file for this compound. That is not evidence that it is harmless. Search the SDS library

Identifiers

CAS number
70588-05-5
SMILES
COc1cc2c(c(O)c1OC)C(=O)c1c(cc(C)c(O)c1OC)C2=O
InChIKey
CFLNHFUPWNRWJA-UHFFFAOYSA-N
InChI
InChI=1S/C18H16O7/c1-7-5-8-12(18(25-4)13(7)19)15(21)11-9(14(8)20)6-10(23-2)17(24-3)16(11)22/h5-6,19,22H,1-4H3

Weigh it out

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

Names and synonyms

4 names
  • 9,10-Anthracenedione, 1,7-dihydroxy-2,3,8-trimethoxy-6-methyl-
  • 1,7-Dihydroxy-2,3,8-trimethoxy-6-methyl-9,10-anthracenedione
  • Obtusin (cassia)
  • 2,8-Dihydroxy-1,6,7-trimethoxy-3-methylanthraquinone

Work with Obtusin

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

Chrysoobtusin70588-06-688 % similar Aurantioobtusin67979-25-377 % similar Obtusifolin477-85-065 % similar 3-(Beta-D-Glucopyranosyloxy)-1,7-dihydroxy-2,8-dimethoxy-6-methyl-9,10-anthracenedione129025-96-362 % similar 2,3,4-Trimethoxy-6-methylphenol39068-88-752 % similar Rubiadin 1-methyl ether7460-43-743 % similar 2,3-Dimethoxy-5-methyl-1,4-benzenediol3066-90-842 % similar 1-(2-Hydroxy-3,4-dimethoxyphenyl)ethan-1-one5396-18-940 % similar

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

Same formula

Usnic acid125-46-2 Nevadensin152743-19-6 Eupatilin22368-21-4 Pachypodol33708-72-4 (R)-Usnic acid7562-61-0 Eupatorin855-96-9

Elsewhere

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