chempirical

Coumestrol

C15H8O5CAS 479-13-0268.22 g/mol

Open in Covalent MOL file
OOOHOHO
Phenol

Properties

Molecular formula
C15H8O5
Molar mass
268.22 g/mol
Exact mass
268.0372 Da
Melting point
385 °C (decomposes)
logP
3.10Crippen estimate
Polar surface area
83.8 Ų
H-bond donors / acceptors
2 / 5
Rotatable bonds
0

Identifiers

CAS number
479-13-0
SMILES
O=c1oc2cc(O)ccc2c2oc3cc(O)ccc3c12
InChIKey
ZZIALNLLNHEQPJ-UHFFFAOYSA-N
InChI
InChI=1S/C15H8O5/c16-7-1-3-9-11(5-7)19-14-10-4-2-8(17)6-12(10)20-15(18)13(9)14/h1-6,16-17H

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Names and synonyms

9 names
  • 6H-Benzofuro[3,2-c][1]benzopyran-6-one, 3,9-dihydroxy-
  • 3-Benzofurancarboxylic acid, 2-(2,4-dihydroxyphenyl)-6-hydroxy-, δ-lactone
  • 3,9-Dihydroxy-6H-benzofuro[3,2-c][1]benzopyran-6-one
  • 2-(2,4-Dihydroxyphenyl)-6-hydroxy-3-benzofurancarboxylic acid δ-lactone
  • Cumostrol
  • Cumoestrol
  • Coumesterol
  • NSC 22842
  • 3,9-Dihydroxy-[1]benzofuro[3,2-c]chromen-6-one

Work with Coumestrol

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

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

Elsewhere

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