chempirical

Daphnoretin

C19H12O7CAS 2034-69-7352.30 g/mol

Open in Covalent MOL file
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EtherPhenol

Properties

Molecular formula
C19H12O7
Molar mass
352.30 g/mol
Exact mass
352.0583 Da
Melting point
249–250 °C
logP
3.41Crippen estimate
Polar surface area
99.1 Ų
H-bond donors / acceptors
1 / 7
Rotatable bonds
3

Identifiers

CAS number
2034-69-7
SMILES
COc1cc2cc(Oc3ccc4ccc(=O)oc4c3)c(=O)oc2cc1O
InChIKey
JRHMMVBOTXEHGJ-UHFFFAOYSA-N
InChI
InChI=1S/C19H12O7/c1-23-16-6-11-7-17(19(22)26-15(11)9-13(16)20)24-12-4-2-10-3-5-18(21)25-14(10)8-12/h2-9,20H,1H3

Weigh it out

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

Names and synonyms

5 names
  • 2H-1-Benzopyran-2-one, 7-hydroxy-6-methoxy-3-[(2-oxo-2H-1-benzopyran-7-yl)oxy]-
  • Coumarin, 7-hydroxy-6-methoxy-3,7′-oxydi-
  • 7-Hydroxy-6-methoxy-3-[(2-oxo-2H-1-benzopyran-7-yl)oxy]-2H-1-benzopyran-2-one
  • Thymelol
  • NSC 291852

Work with Daphnoretin

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

Scopoletin92-61-570 % similar Isoscopoletin776-86-363 % similar Herniarin531-59-955 % similar Scoparone120-08-152 % similar Aesculetin305-01-146 % similar Fraxetin574-84-544 % similar 7-Ethoxycoumarin31005-02-443 % similar Citropten487-06-943 % similar

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

Elsewhere

PubChem CAS Common Chemistry NIST WebBook Wikipedia